Over 1,200 PASS citations by January 2021

Selected references concerning PASS:

Shamim Jairajpuri D., Hussain A., Nasreen K. et al. Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations. Saudi J. Biol. Sci., 2021, Jan 27. Link

Emon N.U., Alam S, Rudra S., et al. Antidepressant, anxiolytic, antipyretic, and thrombolytic profiling of methanol extract of the aerial part of Piper nigrum: In vivo, in vitro, and in silico approaches. Food Sci. Nutr., 2021, 9(2): 833-846. Link

Ozer O.C., Orhan I.E., Çalışkan B. et al. Exploration of anti-tyrosinase effect of Geranium glaberrimum Boiss. & Heldr. with in silico approach and survey of 21 Geranium species. Journal of Herbal Medicine, 2021, 27: 100431. Link

Al-Zaqri N., Pooventhiran T., Rao D.J., et al. Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod. Journal of Molecular Structure, 2021, 1227: 129685. Link

Lawal B., Liu Y.L., Mokgautsi N., Khedkar H., Sumitra M.R., Wu A.T.H., Huang H.S. Pharmacoinformatics and preclinical studies of NSC765690 and NSC765599, potential STAT3/CDK2/4/6 inhibitors with antitumor activities against NCI60 human tumor cell lines. Biomedicines, 2021, 9(1): 92. Link

Studzian M., Działak P., Pułaski Ł. et al. Synthesis, internalization and visualization of n-(4-carbomethoxy) pyrrolidone terminated PAMAM [G5:G3-TREN] tecto(dendrimers) in mammalian cells. Molecules, 2020, 25(19): 4406. Link

Chenafa H., Mesli F., Daoud I. et al. In silico design of enzyme α-amylase and α-glucosidase inhibitors using molecular docking, molecular dynamic, conceptual DFT investigation and pharmacophore modelling. J. Biomol. Struct. Dyn., 2021, 1-22. Link

Ochoa M.E., Farfán N., Labra-Vázquez P., et al. Synthesis, characterization and in silico screening of potential biological activity of 17α-ethynyl-3β, 17β, 19-trihydroxyandrost-5-en acetylated derivatives. Journal of Molecular Structure, 2021, 1225: 129167. Link

Patil R., Chikhale R., Khanal P. et al. Computational and network pharmacology analysis of bioflavonoids as possible natural antiviral compounds in COVID-19. Informatics in Medicine Unlocked, 2021, 22: 100504. Link

Kumar V.S., Mary Y.S., Mary Y.S., et al. Conformational analysis and DFT investigations of two triazole derivatives and its halogenated substitution by using spectroscopy, AIM and Molecular docking. Chemical Data Collections, 2021, 31: 100625. Link

Dotsenko V.V., Khrustaleva A.N., Frolov K.A. et al. 1,6-Diamino-2-oxopyridine-3,5-dicarbonitrile Derivatives in the Mannich Reaction. Russ. J. Gen. Chem., 2021, 91: 44–56. Link

Sarkar B., Alam S., Rajib T.K. et al. Identification of the most potent acetylcholinesterase inhibitors from plants for possible treatment of Alzheimer’s disease: a computational approach. Egypt J. Med. Hum. Genet., 2021, 22: 10. Link

Hossen M.A., Reza A.S.M.A., Ahmed A.M.A., et al. Pretreatment of Blumea lacera leaves ameliorate acute ulcer and oxidative stress in ethanol-induced Long-Evan rat: A combined experimental and chemico-biological interaction. Biomedicine & Pharmacotherapy, 2021, 135: 111211. Link

Mary Y.S., Mary Y.S., Armaković S., et al. Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties. Journal of Molecular Liquids, 2021, 115582, Available online 5 February 2021. Link

Prasanth D.S.N.B.K., Manikanta M., Chandramohan V., et al. In-silico strategies of some selected phytoconstituents from Melissa officinalis as SARS CoV-2 main protease and spike protein (COVID-19) inhibitors. Molecular Simulations, 2021. Published online 08 Feb 2021. Link

Pham T.H., Qiu Y., Zeng J. et al. A deep learning framework for high-throughput mechanism-driven phenotype compound screening and its application to COVID-19 drug repurposing. Nature Machine Intelligence, 2021. Published online 01 Feb 2021. Link

Alhadrami H.A., Sayed A.M., El-Gendy A.O., et al. A metabolomic approach to target antimalarial metabolites in the Artemisia annua fungal endophytes. Scientific Reports, 2021, 11(1): 2770. Link

Tratrat C., Haroun M., Paparisva A., et al. New substituted 5-benzylideno-2-adamantylthiazol[3,2-b][1,2,4]triazol-6(5h)ones as possible anti-inflammatory agents. Molecules, 2021, 26(3): 659. Link

Khanal P., Duyu T., Patil B.M. et al. Screening of JAK-STAT modulators from the antiviral plants of Indian traditional system of medicine with the potential to inhibit 2019 novel coronavirus using network pharmacology. 3 Biotech, 2021, 11(3): 119. Link

Zhang G., Guo K., Wang P., Shan Y., Ma C. Identification of the new in vivo metabolites of ilaprazole in rat plasma after oral administration by LC-MS: in silico prediction of the H+/K+-ATPase inhibitor. Molecules, 2021, 26(2): 459. Link

Falade V.A., Adelusi T.I., Adedotun I.O. et al. In silico investigation of saponins and tannins as potential inhibitors of SARS-CoV-2 main protease (Mpro). In Silico Pharmacology, 2021, 9: 9. Link

Singh V.S., Dhawale S.C., Shakeel F., Faiyazuddin M., Alshehri S. Antiarthritic potential of Calotropis procera leaf fractions in FCA-induced arthritic rats: involvement of cellular inflammatory mediators and other biomarkers. Agriculture, 2021, 11(1): 68. Link

Dembitsky V.M., Ermolenko E., Savidov N., Gloriozova T.A., Poroikov V.V. Antiprotozoal and antitumor activity of natural polycyclic endoperoxides: origin, structures and biological activity. Molecules, 2021, 26(3): 686. Link

Mary Y.S., Mary Y.S., Ciltaş A.C. Biological perspective of a triazine derivative with isatin/chalcone/acridone: DFT and docking investigations. Structural Chemistry, 2021, 32: 19–26. Link

de Sá É.R.A., Costa A.N., Costa R.K.M., et al. In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2. Molecular Simulation, 2021, 47: 74-87. Link

Matias Pereira A.C., Sánchez-Ortíz B.L., de Melo E.L. et al. Perillyl alcohol decreases the frequency and severity of convulsive-like behavior in the adult zebrafish model of acute seizures. Naunyn-Schmiedeberg's Archives of Pharmacology, 2021. DOI: 10.1007/s00210-021-02050-0. Published: 30 January 2021. Link

Murali P., Verma K., Rungrotmongkol T. et al. Targeting the autophagy specific lipid kinase VPS34 for cancer treatment: an integrative repurposing strategy. Protein J., 2021, 40: 41–53. Link

Muratov E.N., Bajorath J., Sheridan R.P., Tetko I., Filimonov D., Poroikov V., Oprea T., Baskin I.I., Varnek A., Roitberg A., Isayev O., Curtalolo S., Fourches D., Cohen Y., Aspuru-Guzik A., Winkler D.A., Agrafiotis D., Cherkasov A., Tropsha A. QSAR Without Borders. Chemical Society Reviews, 2020, 49: 3525-3564. Link

Bender A., Cortés-Ciriano I. Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet. Drug Discovery Today, 2020, Available online 17 December 2020. DOI: 10.1016/j.drudis.2020.12.009. Link

Lloyd K., Papoutsopoulou S., Smith E., Stegmaier P., Bergey F., Morris L., Kittner M., England H., Spiller D., White M.H.R., Duckworth C.A., Campbell B.J., Poroikov V., Martins dos Santos V.A.P., Kel A., Muller W., Pritchard D.M., Probert C., Burkitt M.D., the SysmedIBD consortium. Using systems medicine to identify a therapeutic agent with potential for repurposing in inflammatory bowel disease. Disease Models & Mechanisms, 2020, 13: dmm044040. Link

Poroikov V.V. Computer-aided drug design: from discovery of novel pharmaceutical agents to systems pharmacology. Biochemistry (Moscow), Supplement Series B: Biomedical Chemistry, 2020, 14(3): 216–227. Link

Geronikaki A. Recent trends in enzyme inhibition and activation in drug design. Molecules, 2020, 26(1): 17. Link

Horishny V., Kartsev V., Matiychuk V., Geronikaki A., Anthi P., Pogodin P., Poroikov V., Ivanov M., Kostic M., Soković M.D., Eleftheriou P. 3-Amino-5-(indol-3-yl) methylene-4-oxo-2-thioxothiazolidine derivatives as antimicrobial agents: Synthesis, computational and biological evaluation. Pharmaceuticals, 2020, 13(1): 229. Link

Lagunin A., Povydysh M., Ivkin D., Luzhanin V., Krasnova M., Okovityi S., Nosov A., Titova M., Tomilova S., Filimonov D., Poroikov V. Antihypoxic action of Panax Japonicus, Tribulus Terrestris and Dioscorea Deltoidea cell cultures: in silico and animal studies. Molecular Informatics, 2020, 39: 2000093. Link

Ullah M.A., Johora F.T., Sarkar B., Araf Y., Rahman M.H. Curcumin analogs as the inhibitors of TLR4 pathway in inflammation and their drug like potentialities: a computer-based study. Journal of Receptors and Signal Transduction, 2020, 40(4): 324-338. Link

Amiranashvili L., Nadaraia N., Merlani M., Kamoutsis C., Petrou A., Geronikaki A., Pogodin P., Druzhilovskiy D., Poroikov V., Ciric A, Glamočlija J., Sokovic M. Antimicrobial activity of nitrogen-containing 5-alpha-androstane derivatives: in silico and experimental studies. Antibiotics, 2020, 9(5): 224. Link

Stolbov L., Druzhilovskiy D., Rudik A., Filimonov D., Poroikov V., Nicklaus M. AntiHIV-Pred: Web-resource for in silico prediction of anti-HIV/AIDS activity. Bioinformatics, 2020, 36(3): 978–979. Link

Tratrat C. Novel thiazole-based thiazolidinones as potent anti-infective agents: In silico PASS and toxicity prediction, synthesis, biological evaluation and molecular modelling. Combinatorial Chemistry &High Throughput Screening, 2020, 23(2): 126-140. Link

Khanal P., Patil B.M. Integration of in silico, in vitro and ex vivo pharmacology to decode the anti-diabetic action of Ficus benghalensis L. bark. Journal of Diabetes & Metabolic Disorders, 2020, 19: 1325–1337. Link

Horn P.A., Pedron N.B., Junges L.H. et al. Antioxidant profile at the different stages of craft beers production: the role of phenolic compounds. European Food Research and Technology, 2020, 247: 439–452. Link

Sarkar B., Ullah M.A., Islam S.S., Rahman M.H., Araf Y. Analysis of plant-derived phytochemicals as anti-cancer agents targeting cyclin dependent kinase-2, human topoisomerase IIa and vascular endothelial growth factor receptor-2. Journal of Receptors and Signal Transduction, 2020, 13: 1-17. Link

Ermolenko E., Imbs A., Gloriozova T., Poroikov V.V., Sikorsky T., Dembitsky V. Chemical diversity of soft coral steroids and their determined and potential pharmacological activities. Marine Drugs, 2020, 18: 613. Link

Filimonov D.A., Rudik A.V., Dmitriev A.V., Poroikov V.V. Computer-aided estimation of biological activity profiles of drug-like compounds taking into account their metabolism in human body. International Journal of Molecular Sciences, 2020, 21: 7492. Link

Geronikaki A., Kartsev V., Petrou A., Akrivou M.G., Vizirianakis I.S., Chatzopoulou F.M., Lichitsky B., Sirakanyan S., Kostic M., Smiljkovic M., Soković M., Druzhilovskiy D., Poroikov V. Antibacterial activity of griseofulvin analogs as example of drug repurposing. International Journal of Antimicrobial Agents, 2020, 55(3): 105884. Link

Joshi S.V., Patel E.P., Vyas B.A., Lodha S.R., Kalyankar G.G. Repurposing of Iloperidone: Antihypertensive and ocular hypotensive activity in animals. European Journal of Pharmaceutical Sciences, 2020, 143: 105173. Link

Abelyan N., Grabski H., Tiratsuyan S. In silico screening of flavones and its derivatives as potential inhibitors of quorum-sensing regulator LasR of Pseudomonas aeruginosa. Molecular Biology (Moscow), 2020, 54(1): 153-163. Link

Shahinozzaman M., Ishii T., Ahmed S., Halim M.A., Tawata S. A computational approach to explore and identify potential herbal inhibitors for the p21-activated kinase 1 (PAK1). Journal of Biomolecular Structure and Dynamics, 2020, 38(12): 3514-3526. Link

Crentsil J.A., Yamthe L.R.T., Anibea B.Z., et al. Leishmanicidal potential of hardwickiic acid isolated from Croton sylvaticus. Frontiers in Pharmacology, 2020, 11: 753. Link

Agahi F., Juan C., Font G., Juan-García A. In silico methods for metabolomic and toxicity prediction of zearalenone, α-zearalenone and β-zearalenone. Food and Chemical Toxicology, 2020, 146: 111818. Link

Baldo F. Prediction of modes of action of components of traditional medicinal preparations. Physical Sciences Reviews, 2020, 5(2): 20180115. Link

Venugopal V.C., Thakur A., Chennabasappa L.K., Mishra G., Singh K., Rathee P., Ranjan A. Phycocyanin extracted from Oscillatoria minima shows antimicrobial, algicidal, and antiradical activities: In silico and in vitro analysis. Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry, 2020, 19(3): 240-253. Link

Garg S., Roy A. In silico analysis of selected alkaloids against main protease (Mpro) of SARS-CoV-2. Chemico-Biological Interactions, 2020, 332: 109309. Link

Zhu L., Zhang Z., Xia N., et al. Anti-arthritic activity of ferulic acid in complete Freund's adjuvant (CFA)-induced arthritis in rats: JAK2 inhibition. Inflammopharmacology, 2020, 28(2): 463-473. Link

Khan M.F., Kader F.B., Arman M., et al. Pharmacological insights and prediction of lead bioactive isolates of Dita bark through experimental and computer-aided mechanism. Biomed. Pharmacother., 2020, 131: 110774. Link

Genovese C., Cambria M.T., D'angeli F., et al. The double effect of walnut septum extract (Juglans regia L.) counteracts A172 glioblastoma cell survival and bacterial growth. Int. J. Oncol., 2020, 57(5): 1129-1144. Link

Al-Otaibi J.S., Mary Y.S., Mary Y.S., et al. Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene, Journal of Molecular Liquids, 2020, 317: 113924. Link

Emon N.U., Alam S., Rudra S. et al. Evaluation of pharmacological potentials of the aerial part of Achyranthes aspera L.: in vivo, in vitro and in silico approaches. Adv. Tradit. Med. (ADTM), 2020. Link

Osipova V.P., Polovinkina M.A., Telekova L.R. et al. Synthesis and antioxidant activity of new hydroxy derivatives of chalcones. Russ. Chem. Bull., 2020, 69: 504–509. Link

Pasqualli T., E Chaves P.E., da Veiga Pereira L., Adílio Serpa E., Luís de Oliveira F.S., Machado M.M. Sucralose causes non‐selective CD4 and CD8 lymphotoxicity via probable regulation of the MAPK8/APTX/EID1 genes: An in vitro/in silico study. Clinical and Experimental Pharmacology and Physiology, 2020, 47(10): 1751-1757. Link

Stasevich M.V., Zvarich V.I., Novikov V.P. Zagorodnyaya S.D., Povnitsa O.Yu., Chaika M.A., Nesterkina M.V., Kravchenko I.A., Druzhilovskii D.S., Poroikov V.V. 9,10-Anthraquinone dithiocarbamates as potential pharmaceutical substances with pleiotropic actions: computerized prediction of biological activity and experimental validation. Pharmaceutical Chemistry Journal, 2020, 53: 905–913. Link

Das S., Tiwari G.J., Ghosh A. In silico analysis of new flavonoids from Pongamia pinnata with a therapeutic potential for age-related macular degeneration. 3 Biotech, 2020, 10: 536. Link

Pasqualli T., E Chaves P.E., da Veiga Pereira L., Adílio Serpa E., Luís de Oliveira F.S., Machado M.M. The use of fructose as a sweetener. Is it a safe alternative for our immune system? Journal of Food Biochemistry, 2020, 44(11): e13496. Link

Mardiana, Irawanto M.E., Arrochman F., Bhadra P., Nareswari A., Halim P.K., Dharmawan N., Yustin E., Prasetyadi M., Utomo D.H., Ramadhani A.M., Margiana R. Cyperous Rotundus active compounds for psoriasis therapy with in silico analysis. European Journal of Molecular & Clinical Medicine, 2020, 7(6): 1266-1272. Link

Poroikov V.V., Filimonov D.A., Gloriozova T.A., Lagunin A.A., Druzhilovskiy D.S., Rudik A.V., Stolbov L.A., Dmitriev A.V., Tarasova O.A., Ivanov S.M., Pogodin P.V. Computer-aided prediction of biological activity spectra for organic compounds: the possibilities and limitations. Russian Chemical Bulletin, 2019, 68(12): 2143-2154. Link

Pogodin P.V., Lagunin A.A., Rudik A.V., Druzhilovskiy D.S., Filimonov D.A., Poroikov V.V. AntiBac-Pred: A web portal for predicting antibacterial activity of chemical compounds. Journal of Chemical Information and Modeling, 2019, 59(11): 4513-4518. Link

Al-Madhagi W.M., Hashim N.M., Awadh Ali N.A., Taha H., Alhadi A.A., Abdullah A.A., Sharhan O., Othman R. Bioassay-guided isolation and in silico study of antibacterial compounds from petroleum ether extract of Peperomia blanda (Jacq.). Kunth Journal of Chemical Information and Modeling, 2019, 59(5): 1858-1872. Link

Sydow D., Burggraaff L., Szengel A., van Vlijmen H.W.T., IJzerman A.P., van Westen G.J.P., Volkamer A. Advances and challenges in computational target prediction. Journal of Chemical Information and Modeling, 2019, 59(5): 1728-1742. Link

Merlani M., Barbakadze V., Amiranashvili L., Gogilashvili L, Gorgaslidze N., Poroikov V., Geronikaki A., Petrou A., Ciric A., Glamoclija J., Sokovic M. New caffeic acid derivatives as antimicrobial agents. Current Topics in Medicinal Chemistry, 2019, 19(4): 292-304. Link

Popugaeva E., Chernyuk D., Zhang H., Postnikova T.Y., Pats K., Fedorova E., Poroikov V., Zaitsev A.V., Bezprozvanny I. Derivatives of piperazines as potential therapeutic agents for Alzheimer’s disease. Molecular Pharmacology, 2019, 95(4): 337-348. Link

Byrne R., Schneider G. In silico target prediction for small molecules. Methods in Molecular Biology, 2019, 1888: 273-309. Link

Desai T.H., Joshi S.V. Anticancer activity of saponin isolated from Albizia lebbeck using various in vitro models. Journal of Ethnopharmacology, 2019, 231: 494-502. Link

Mayr F., Vieider C., Temml V., Stuppner H., Schuster D. Open-access activity prediction tools for natural products. Case study: hERG blockers. In: Progress in the Chemistry of Organic Natural Products, Vol. 110. Kinghorn A.D., Falk H., Gibbons S., Kobayashi J., Asakawa Y., Liu J.-K. (eds.), Springer: 2019, p. 177-238. Link

Petrova K.Y., Kim D.G., Sharutin V.V. et al. Synthesis and some transformations of 7-substituted 8-chlorotheophyllines. Russ. J. Gen. Chem., 2019, 89: 2201–2206. Link

Rodrigues T. A Toolbox for the identification of modes of action of natural products. In: Kinghorn A., Falk H., Gibbons S., Kobayashi J., Asakawa Y., Liu JK. (eds). Progress in the Chemistry of Organic Natural Products 110. Progress in the Chemistry of Organic Natural Products, 2019, vol 110. Springer. DOI: 10.1007/978-3-030-14632-0_3. Link

Lu Q., Tan S., Gu W., Li F., Hua W., Zhang S., Chen F., Tang L. Phytochemical composition, isolation and hepatoprotective activity of active fraction from Veronica ciliata against acetaminophen-induced acute liver injury via p62-Keap1-Nrf2 signaling pathway. Journal of Ethnopharmacology, 2019, 243: 112089. Link

Marcus A.J., Iezhitsa I., Agarwal R., Vassiliev P., Spasov A., Zhukovskaya O., Anisimova V., Ismail N.M. Intraocular pressure-lowering effects of imidazo[1,2-a]- and pyrimido[1,2-a]benzimidazole compounds in rats with dexamethasone-induced ocular hypertension. European Journal of Pharmacology, 2019, 850: 75-87. Link

Petrou A., Eleftheriou P., Geronikaki A., Akrivou M.G., Vizirianakis I. Novel thiazolidin-4-ones as potential non-nucleoside inhibitors of HIV-1 reverse transcriptase. Molecules, 2019, 24(21): 3821. Link

Awale M., Reymond JL. Web-based tools for polypharmacology prediction. In: Ziegler S., Waldmann H. (eds). Systems Chemical Biology. Methods in Molecular Biology, 2019, vol 1888. Humana Press, New York, NY. DOI: 10.1007/978-1-4939-8891-4_15. Link

Olugbodi J.O., Tincho M.B., Oguntibeju O.O., Olaleye M.T., Akinmoladun A.C. Glyphaea brevis - In vitro antioxidant and in silico biological activity of major constituents and molecular docking analyses. Toxicology in Vitro, 2019, 59: 187-196. Link

Paronikyan E.G., Petrou A., Fesatidou M., Geronikaki A., Dashyan S.S., Mamyan S.S., Paronikyan R.G., Nazaryan E.M., Hakopyan H.H. Derivatives of a new heterocyclic system – pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridines: synthesis, docking analysis and neurotropic activity. MedChemComm, 2019, 10: 1399-1411. Link

Gupta A.K., Tulsyan S., Bharadwaj M. et al. Systematic review on cytotoxic and anticancer potential of N-substituted isatins as novel class of compounds useful in multidrug-resistant cancer therapy: in silico and in vitro analysis. Topics in Current Chemistry, 2019, 377: 15. Link

Sirous H., Chemi G., Campiani G., Brogi S. An integrated in silico screening strategy for identifying promising disruptors of p53-MDM2 interaction. Computational Biology and Chemistry, 2019, 83: 107105. Link

Venkatachalapathi A., Thenmozhi K., Karthika K., Ali V.A., Paulsamy S., AlHemaid F., Elshikh M.S. Evaluation of a labdane diterpene forskolin isolated from Solena amplexicaulis (Lam.) Gandhi (Cucurbitaceae) revealed promising antidiabetic and antihyperlipidemic pharmacological properties. Saudi Journal of Biological Sciences, 2019, 26(7): 1710-1715. Link

Nadaraia N.S., Amiranashvili L.S., Merlani M., Kakhabrishvili M.L., Barbakadze N.N., Geronikaki A., Petrou A., Poroikov V., Ciric A., Glamoclija J., Sokovic M. Novel antimicrobial agents’ discovery among the steroid derivatives. Steroids, 2019, 144: 52-65.

Ramos R.D.S., Costa J.D.S., Silva R.C., et al. Identification of potential inhibitors from pyriproxyfen with insecticidal activity by virtual screening. Pharmaceuticals, 2019, 12(1): 20. Link

Ahmed S., Rakib A., Islam M. et al. In vivo and in vitro pharmacological activities of Tacca integrifolia rhizome and investigation of possible lead compounds against breast cancer through in silico approaches. Clinical Phytoscience, 2019, 5: 36. Link

Filimonov D.A., Druzhilovskiy D.S., Lagunin A.A., Gloriozova T.A., Rudik A.V., Dmitriev A.V., Pogodin P.V., Poroikov V.V. Computer-aided prediction of biological activity spectra for chemical compounds: opportunities and limitations. Biomedical Chemistry: Research and Methods, 2018, 1(1): 1-21. Link

Hessler G., Baringhaus K.H. Artificial intelligence in drug design. Molecules, 2018, 23(10): 2520. Link

Baskin I.I. Machine learning methods in computational toxicology. In: Methods in Molecular Biology (Clifton, N.J.), Humana Press, Inc., 2018, 119-139. Link

Malathi K., Ramaiah S. Bioinformatics approaches for new drug discovery: a review. Biotechnol. Genet. Eng. Rev., 2018, 34(2): 243-260. Link

Sethi P., Bansal Y., Bansal, G. Synthesis and PASS-assisted evaluation of coumarin–benzimidazole derivatives as potential anti-inflammatory and anthelmintic agents. Medicinal Chemistry Research, 2018, 27: 61: 71. Link

Gupta A.K., Tulsyan S., Bharadwaj M., Mehrotra R. Systematic review on cytotoxic and anticancer potential of N-substituted isatins as novel class of compounds useful in multidrug-resistant cancer therapy: in silico and in vitro analysis. Topics in Current Chemistry, 2019, 377(3): 15. Link

Rocha M.P., Campana P.R.V., Scoaris D.O. et al. Combined in vitro studies and in silico target fishing for the evaluation of the biological activities of Diphylleia cymosa and Podophyllum hexandrum. Molecules, 2018, 23(12): 3303. Link

Comess K.M., McLoughlin S.M., Oyer J.A., Richardson P.L., Stöckmann H., Vasudevan A., Warder S.E.. Emerging approaches for the identification of protein targets of small molecules - A practitioners' perspective. Journal of Medicinal Chemistry, 2018, 61(19): 8504-8535. Link

Sverchinsky D.V., Nikotina A.D., Komarova E.Y., Mikhaylova E.R., Aksenov N.D., Lazarev V.V., Mitkevich V.A., Suezov R., Druzhilovskiy D.S., Poroikov V.V., Margulis B.A., Guzhova I.V. Etoposide-induced apoptosis in cancer cells can be reinforced by a chemically uncoupled link between Hsp70 and Caspase-3. International Journal of Molecular Sciences, 2018, 19(9): 2519. Link

Pogodin P.V., Lagunin A.A., Rudik A.V., Filimonov D.A., Druzhilovskiy D.S., Nicklaus M.C., Poroikov V.V. How to achieve better results using PASS-based virtual screening: case study for kinase inhibitors. Frontiers in Chemistry, 2018, 6: 133. Link

Mervin L.H., Afzal A.M., Brive L., Engkvist O., Bender A. Extending in silico protein target prediction models to include functional effects. Frontiers in Pharmacology, 2018, 9: 613. Link

Capuzzi S.J., Muratov E.N., Tropsha A. et al. Computer-aided discovery and characterization of novel Ebola virus inhibitors. Journal of Medicinal Chemistry, 2018, 61(8): 3582–3594. Link

Bistrović A., Krstulović K., Harej A. et al. Design, synthesis and biological evaluation of novel benzimidazole amidines as potent multi-target inhibitors for the treatment of non-small cell lung cancer. European Journal of Medicinal Chemistry, 2018, 143: 1616-1634. Link

Peach M.L., Nicklaus M.C. Chemoinformatics at the CADD Group of the National Cancer Institute. In: Applied Chemoinformatics: Achievements and Future Opportunities. 2018, Chapter 6.11. Editor(s): Thomas Engel, Johann Gasteiger. DOI: 10.1002/9783527806539.ch6k. Link

Pereira Rocha M., Rodrigues Valadares Campana P., de Oliveira Scoaris D., de Almeida V.L., Dias Lopes J.C., Fonseca Silva A., Pieters L., Gontijo Silva C.. Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase. Phytotherapy Research, 2018, 32(10): 2021-2033. Link

Mervin L.H., Bulusu K.C., Kalash L. et al. Orthologue chemical space and its influence on target prediction. Bioinformatics, 2018, 34(1): 72-79. Link

Alagumuthu M., Muralidharan V.P., Andrew M., Ahmed M.H., Iyer S.K., Arumugam S. Computational approaches to develop isoquinoline based antibiotics through DNA gyrase inhibition mechanisms unveiled through antibacterial evaluation and molecular docking. Molecular Informatics, 2018, 37(12): e1800048. Link

Sethi P., Bansal Y., Bansal G. Synthesis and PASS-assisted evaluation of coumarin–benzimidazole derivatives as potential anti-inflammatory and anthelmintic agents. Med. Chem. Res., 2018, 27: 61–71. Link

Soselia M., Geibel I., Zurabishvili D, Samsoniya S. The Synthesis of adamantane ring containing benzimidazole, benzoxazole, and imidazo[4,5‐e]benzoxazole derivatives from 3‐aminophenol. Journal of Heterocyclic Chemistry, 2018, 55(2): 447-455. Link

Murthy P.R., Suneetha V., Armaković S., Armaković S.J., Suchetan P.A., Giri L., Rao R.S. Synthesis, characterization and computational study of the newly synthetized sulfonamide molecule. Journal of Molecular Structure, 2018, 1153: 212-229. Link

Sarapultsev A.P., Vassiliev P.M., Sarapultsev P.A., Chupakhin O.N., Ianalieva L.R., Sidorova LP. Immunomodulatory action of substituted 1,3,4-thiadiazines on the course of myocardial infarction. Molecules, 2018, 23(7): 1611. Link

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Ivanov S.M., Lagunin A.A., Rudik A.V., Filimonov D.A., Poroikov V.V. ADVERPred – web service for prediction of adverse effects of drugs. Journal of Chemical Information and Modeling, 2018, 58(1): 8-11. Link

Lagunin A.A., Dubovskaja V.I., Rudik A.V., Pogodin P.V., Druzhilovskiy D.S., Gloriozova T.A., Filimonov D.A., Sastry G.N., Poroikov V.V. CLC-Pred: a freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds. PLOS One, 2018, 13(1): e0191838. Link

Goel R.K., Gawande D.Y., Lagunin A.A., Poroikov V. Pharmacological repositioning of Achyranthes aspera as antidepressant using pharmacoinformatic tools PASS and PharmaExpert: A case study with wet lab validation. SAR and QSAR in Environmental Research, 2018, 29(1): 69-81. Link

Murtazalieva K.A., Druzhilovskiy D.S., Goel R.K., Sastry G.N., Poroikov V.V. How good are publicly available web services that predict bioactivity profiles for drug repurposing? SAR and QSAR in Environmental Research, 2017, 28(10): 843-862. Link

Tetko I.V., Maran U., Tropsha A. Public (Q)SAR services, integrated modeling environments, and model repositories on the web: state of the art and perspectives for future development. Molecular Informatics, 2017, 36(3): 1600082. Link

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Humbeck L., Koch O. What can we learn from bioactivity data? Chemoinformatics tools and applications in chemical biology research. ACS Chemical Biology, 2017, 12(1): 23-35. Link

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Tarasova O., Filimonov D., Poroikov V. PASS-based approach to predict HIV-1 reverse transcriptase resistance. Journal of Bioinformatics and Computational Biology, 2017, 15(2): 1650040-1--1650040-15. Link

Mohd Fauzi F., John C.M., Karunanidhi A., Mussa H.Y., Ramasamy R., Adam A., Bender A. Understanding the mode-of-action of Cassia auriculata via in silico and in vivo studies towards validating it as a long term therapy for type II diabetes. Journal of Ethnopharmacology, 2017, 197: 61-72. Link

Putri J.F., Widodo N., Sakamoto K., Kaul S.C., Wadhwa R. Induction of senescence in cancer cells by 5'-Aza-2'-deoxycytidine: Bioinformatics and experimental insights to its targets. Computational Biology and Chemistry, 2017, 70: 49-55. Link

Rodrigues R.P., Silva C.H.T.P. Discovery of potential neurodegenerative inhibitors in Alzheimer’s disease by casein kinase 1 structure-based virtual screening. Medicinal Chemistry Research, 2017, 26: 3274-3285. Link

Perin N., Starčević K., Perić M., Paljetak H.C., Matijašić M., Stepanić V., Verbanac D., Karminski-Zamola G., Hranjec M. Synthesis and SAR study of novel amidino 2-substituted benzimidazoles as potential antibacterial agents. Croatica Chemica Acta, 2017, 90(2): 145-154. Link

Stasevych M., Zvarych V., Lunin V., Deniz N.G., Gokmen Z., Akgun O., Ulukaya E., Poroikov V., Gloriozova T., Novikov V. Computer-aided prediction and experimental testing of the dithiocarbamate derivatives of 9,10-anthracenedione as anticancer agents. SAR and QSAR in Environmental Research, 2017, 28(5), 355-366. Link

Gawande D.Y., Druzhilovsky D., Gupta R.C., Poroikov V., Goel R.K. Anticonvulsant activity and acute neurotoxic profile of Achyranthes aspera Linn. Journal of Ethnopharmacology, 2017, 202(18): 97-102. Link

Ivanov S.M., Lagunin A.A., Poroikov V.V. In silico assessment of adverse drug reactions and associated mechanisms. Drug Discovery Today, 2016, 21(1): 58-71. Link

Druzhilovskiy D.S., Rudik A.V., Filimonov D.A., Lagunin A.A., Gloriozova T.A., Poroikov V.V. Online resources for the prediction of biological activity of organic compounds. Russian Chemical Bulletin, 2016, 65(2): 384-393. Link

Matin M.M., Nath A.R., Saad O. et al. Synthesis, PASS-predication and in vitro antimicrobial activity of benzyl 4-O-benzoyl-α-l-rhamnopyranoside derivatives. International Journal of Molecular Sciences, 2016, 17(9): 1412. Link

Lapa G.B., Tsunoda T., Shirasawa S., Baryshnikova M.A., Evseev G.G., Afanasyeva D.A., Chigorina E.A. Synthesis of new congeners of 1-methyl-3-aminoisoquinolines, evaluation of their cytotoxic activity, in silico and in vitro study of their molecular targets as PDE4B. Chemical Biology and Drug Design, 2016, 87(4): 575-582. Link

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Alam M., Khan A., Wadood A., et al. Bioassay-guided isolation of sesquiterpene coumarins from Ferula narthex Bioss: a new anticancer agent. Frontiers in Pharmacology, 2016, 7: 26. Link

Agarwal S., Baroliya P.K., Bhargava A., Tripathi I.P., Goswami A.K. Synthesis, characterization, theoretical prediction of activities and evaluation of biological activities of some sulfacetamide based hydroxytriazenes. Bioorganic & Medicinal Chemistry Letters, 2016, 26(12): 2870-2873. Link

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Kabir M.S., Hossain M.M., Kabir M.I. et al. Antioxidant, antidiarrheal, hypoglycemic and thrombolytic activities of organic and aqueous extracts of Hopea odorata leaves and in silico PASS prediction of its isolated compounds. BMC Complementary Medicine and Therapies, 2016, 16(1): 474. Link

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Luo M., Wang X.S., Tropsha A. Comparative analysis of QSAR-based vs. chemical similarity based predictors of GPCRs binding affinity. Molecular Informatics, 2016, 35(1): 36-41. Link

Habibyar A.F., Sharma N., Khurana N. PASS assisted prediction and pharmacological evaluation of hesperidin against scopolamine induced amnesia in mice. European Journal of Pharmacology, 2016, 789: 385-394. Link

Subbarayan P.R. Impact and Challenges of Chemoinformatics in Drug Discovery. In: Artificial Neural Network for Drug Design, Delivery and Disposition, Munish Puri, Yashwant Pathak, Vijay Kumar Sutariya, Srinivas Tipparaju, Wilfrido Moreno, Eds. Academic Press, 2016, 141-152. Link

Sepehri S., Saghaie L., Fassihi A. Anti‐HIV‐1 activity prediction of novel Gp41 inhibitors using structure‐based virtual screening and molecular dynamics simulation. Molecular Informatics, 2016, 36(3): 1600060. Link

Pahwa O., Goel R.K. Asparagus adscendens root extract enhances cognition and protects against scopolamine induced amnesia: An in-silico and in-vivo studies. Chemico-Biological Interactions, 2016, 260: 208-218. Link

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Gillbro J.M., Lundahl M., Westman M., Baral R., Al-Bader T., Mavon A. Structural activity relationship analysis (SAR) and in vitro testing reveal the anti-ageing potential activity of acetyl aspartic acid. International Journal of Cosmetic Science, 2015, 37(Suppl. 1): 15–20. Link

Abdou W.M., Kamel A.A., Khidre M.D. Design, synthesis, and antioxidant/antidiabetic activity of nucleic acid bases bearing fused N,S‐heterocyclic phosphor esters. Journal of Heterocyclic Chemistry, 2015, 52(6); 1654-1662. Link

Krasavin M. Biologically active compounds based on the privileged 2-imidazoline scaffold: The world beyond adrenergic/imidazoline receptor modulators. European Journal of Medicinal Chemistry, 2015, 97: 525-537. Link

Kabir M.S., Mahamoud M.S., Chakrabarty N., Ahmad S., Masum M.A., Hoque M.A., Hossain M.M., Rahman M.M., Uddin M.M. Antithrombotic and cytotoxic activities of four Bangladeshi plants and PASS prediction of their isolated compounds. Journal of Basic and Clinical Physiology and Pharmacology, 2016, 27(6): 659-666. Link

Konova V., Lagunin A., Pogodin P., Kolotova E., Shtil A., Poroikov V. Virtual screening of chemical compounds active against breast cancer cell lines based on cell cycle modeling, prediction of cytotoxicity and interaction with targets. SAR and QSAR in Environmental Research, 2015, 26(7-9): 595-604. Link

Iyer P., Bolla J., Kumar V., Gill M.S., Sobhia M.E. In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one. Molecular Diversity, 2015, 19(4): 855-870. Link

Patil K.R., Mohapatra P., Patel H.M., Goyal S.N., Ojha S., Kundu C.N., Patil C.R. (2015). Pentacyclic triterpenoids inhibit IKKβ mediated activation of NF-κB pathway: in silico and in vitro evidences. PLoS One, 2015, 10(5): e0125709. Link

Singh T., Goel R.K. Neuroprotective effect of Allium cepa L. in aluminium chloride induced neurotoxicity. NeuroToxicology, 2015, 49:1-7. Link

Pogodin P.V., Lagunin A.A., Filimonov D.A., Poroikov V.V. PASS Targets: ligand-based multi-target computational system based on public data and naïve Bayes approach. SAR and QSAR in Environmental Research, 2015, 26(10): 783-793. Link

Jamuna S., Karthika K., Paulsamy S., Thenmozhi K., Kathiravan S., Venkatesh R. Confertin and scopoletin from leaf and root extracts of Hypochaeris radicata have anti-inflammatory and antioxidant activities. Industrial Crops and Products, 2015, 70: 221-230. Link

Anusevicius K., Mickevicius V., Stasevych M., Zvarych V., Komarovska-Porokhnyavets O., Novikov V., Tarasova O., Gloriozova T., Poroikov V. Design, synthesis, in vitro antimicrobial activity evaluation and computational studies of new N-(4-iodophenyl)-β-alanine derivatives. Research on Chemical Intermediates, 2015, 41(10): 7517-7540. Link

Goel R.K., Poroikov V., Gawande D., Lagunin A., Randhawa P., Mishra A. Revealing medicinal plants useful for comprehensive management of epilepsy and associated co-morbidities through in silico mining of their phytochemical diversity. Planta Medica, 2015, 81(6): 495-506. Link

Luzina E.L., Popov A.V. Synthesis of 3,3,3-trifluoroethyl isocyanate, carbamate and ureas. Anticancer activity evaluation of N-(3,3,3-trifluoroethyl)-N′-substituted ureas. Journal of Fluorine Chemistry, 2015, 176, 82-88. Link

Cherkasov A., Muratov E.N., Fourches D., Varnek A., Baskin I.I., Cronin M., Dearden J., Gramatica P., Martin Y.C., Todeschini R., Consonni V., Kuz'min V.E., Cramer R., Benigni R., Yang C., Rathman J., Terfloth L., Gasteiger J., Richard A., Tropsha A. QSAR modeling: where have you been? Where are you going to? Journal of Medicinal Chemistry, 2014, 57(12): 4977-5010. Link

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Lagunin A.A., Goel R.K., Gawande D.Y., Pahwa P., Gloriozova T.A. Dmitriev A.V., Ivanov S.M., Rudik A.V., Konova V.I., Pogodin P.V., Druzhilovsky D.S., and Poroikov V.V. Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review. Natural Product Reports, 2014, 31(11): 1585-1611. Link

Filimonov D.A., Lagunin A.A., Gloriozova T.A., Rudik A.V., Druzhilovskii D.S., Pogodin P.V., Poroikov V.V. Prediction of the biological activity spectra of organic compounds using the PASS online web resource. Chemistry of Heterocyclic Compounds, 2014, 50(3): 444-457. Link

Ariffin A., Rahman N.A., Yehye W.A., Alhadi A.A., Kadir F.A. PASS-assisted design, synthesis and antioxidant evaluation of new butylated hydroxytoluene derivatives. European Journal of Medicinal Chemistry, 2014, 87: 564-577. Link

de Oliveira Matheus G., Figueredo Andreza S., de Aquino Gilberto L.B., et al. In silico design of phenylbenzamide derivatives coupled to pyrimidines as novel hnRNP K ligands against cancer. Current Bioactive Compounds, 2014, 10(3): 158-162. Link

Rudik A.V., Dmitriev A.V., Lagunin A.A., Filimonov D.A., Poroikov V.V. Metabolism sites prediction based on xenobiotics structural formulae and PASS prediction algorithm. Journal of Chemical Information and Modeling, 2014, 54(2): 498–507. Link

Reker D., Rodrigues T., Schneider P., Schneider G. Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus. Proceedings of the National Academy of Sciences of the United States of America, 2014, 111(11): 4067-4072. Link

Singh D., Gawande D., Singh T., Poroikov V., Goel R.K. Revealing pharmacodynamics of medicinal plants using in silico approach: A case study with wet lab validation. Computers in Biology and Medicine, 2014, 47(1): 1-6. Link

Scott R., Karki M., Reisenauer M.R., et al. Synthetic and biological studies of tubulin targeting c2-substituted 7-deazahypoxanthines derived from marine alkaloid rigidins. ChemMedChem, 2014, 9(7): 1428-1435. Link

Navarrete-Vázquez G., Torres-Gómez H., Hidalgo-Figueroa S., ey al. Synthesis, in vitro and in silico studies of a PPARγ and GLUT-4 modulator with hypoglycemic effect. Bioorganic & Medicinal Chemistry Letters, 2014, 24(18): 4575-4579. Link

Mathew B, Suresh J., Dev A.S. Proposed interaction of some novel antidepressant pyrazolines against monoamine oxidase isoforms. Molecular docking studies and PASS assisted in silico approach. Biomedicine & Aging Pathology, 2014, 4(4), 297-301. Link

Kusuma S.S., Tanneeru K., Didla S., Devendra B.N., Kiranmayi P. Antineoplastic activity of monocrotaline against hepatocellular carcinoma. Anti-Cancer Agents in Medicinal Chemistry, 2014, 14(9): 1237-1248. Link

Schmidt F., Matter H., Hessler G., Czich A. Predictive in silico off-target profiling in drug discovery. Future Medicinal Chemistry, 2014, 6(3): 295-317. Link

Zaleta-Pinet D.A., Holland I.P., Muñoz-Ochoa M., Murillo-Alvarez J.I., Sakoff J.A., van Altena I.A., McCluskey A. Cytotoxic compounds from Laurencia pacifica. Organic and Medicinal Chemistry Letters, 2014, 4(1): 8. Link

Peters J.U. Polypharmacology - foe or friend? Journal of Medicinal Chemistry, 2013, 56(22): 8955-8871. Link

Ahmad A., Ahmad A., Varshney H., et al. Designing and synthesis of novel antimicrobial heterocyclic analogs of fatty acids. European Journal of Medicinal Chemistry, 2013, 70: 887-900. Link

Lagunin A., Ivanov S., Rudik A., Filimonov D., Poroikov V. DIGEP-Pred: web-service for in-silico prediction of drug-induced expression profiles based on structural formula. Bioinformatics, 2013, 29(16): 2062-2063. Link

Ekins S., Waller C.L., Bradley M.P., Clark A.M., Williams A.J. Four disruptive strategies for removing drug discovery bottlenecks. Drug Discovery Today, 2013, 18(5-6): 265-271. Link

Apostolidis I., Liaras K., Geronikaki A., Hadjipavlou-Litina D., Gavalas A., Soković M., Glamočlija J., Ćirić A. Synthesis and biological evaluation of some 5-arylidene-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-ones as dual anti-inflammatory/antimicrobial agents. Bioorganic & Medicinal Chemistry, 2013, 21(2): 532-539. Link

Shcherbakova I. A Drug mystery of heterocycles: various molecules for one target or one compound for multiple targets? Chemistry of Heterocyclic Compounds, 2013, 49: 2-18. Link

Kadir F.A., Kassim N.M., Abdulla M.A., Yehye W.A. PASS-predicted Vitex negundo activity: antioxidant and antiproliferative properties on human hepatoma cells--an in vitro study. BMC Complementary and Alternative Medicine, 2013, 13: 343. Link

Mohareb R.M., Sherif S.M., Elkair A.A. Design, synthesis and molecular modeling studies of some heterocyclic compounds derived from the Suzuki-coupling of 6-bromo-1,3,4-oxadiazine together with their antitumor and anti-leishmanial evaluations. Current Organic Chemistry, 2013, 17(17), 1910-1918. Link

Korolev S.P., Kondrashina O.V., Druzhilovsky D.S., et al. Structural-functional analysis of 2,1,3-benzoxadiazoles and their N-oxides as HIV-1 integrase inhibitors. Acta Naturae, 2013, 5(1): 63-72. Link

Choudhary K.M., Mishra A., Poroikov V.V., Goel R.K. Ameliorative effect of Curcumin on seizure severity, depression like behavior, learning and memory deficit in post-pentylenetetrazole-kindled mice. European Journal of Pharmacology, 2013, 704(1-3): 33-40. Link

Ziegler S., Pries V., Hedberg C., Waldmann H. Target identification for small bioactive molecules: finding the needle in the haystack. Angewandte Chemie International Edition, 2013, 52(10): 2744-2792. Link

B-Rao C., Kulkarni-Almeida A., Katkar K.V., et al. Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits. Bioorganic & Medicinal Chemistry, 2012, 20(9): 2930-2939. Link

Oprea T.I., Taboureau O., Bologa C.G. Of possible cheminformatics futures. Journal of Computer-Aided Molecular Design, 2012, 26(1): 107-112. Link

Marcou G., Horvath D., Solov'ev V., Arrault A., Vayer P., Varnek A. Interpretability of SAR/QSAR models of any complexity by atomic contributions. Molecular Informatics, 2012, 31(9): 639-642. Link

Eleftheriou P., Geronikaki A., Hadjipavlou-Litina D., Vicini P., Filz O., Filimonov D., Poroikov V., Chaudhaery S.S., Roy K.K., Saxena A. Fragment-based design, docking, synthesis, biological evaluation and structure-activity relationships of 2-benzo/benzisothiazolimino-5-aryliden-4-thiazolidinones as cycloxygenase/lipoxygenase inhibitors. European Journal of Medicinal Chemistry, 2012, 47(1): 111-124. Link

Kryzhanovsky S.A., Salimov R.M., Lagunin A.A., Filimonov D.A., Gloriozova T.A., Poroikov V.V. Nootropic action of some antihypertensive drugs: computational prediction and experimental testing. Pharmaceutical Chemistry Journal, 2012, 45: 605–611. Link

Peach M.L., Zakharov A.V., Liu R., Pugliese A., Tawa G., Wallqvist A., Nicklaus M.C. Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software. Future Medicinal Chemistry, 2012, 4(15): 1907-1932. Link

Abdou W.M., Kamel A.A., Khidre R.E., Geronikaki A., Ekonomopoulou M.T. Synthesis of 5- and 6-N-heterocyclic methylenebisphosphonate derivatives and evaluation of their cytogenetic activity in normal human lymphocyte cultures. Chemical Biology & Drug Design, 2012, 79(5): 719-730. Link

Williams A.J., Harland L., Groth P., Pettifer S., Chichester C., Willighagen E.L., Evelo C.T., Blomberg N., Ecker G., Goble C., Mons B. Open PHACTS: semantic interoperability for drug discovery. Drug Discovery Today, 2012, 17(21-22): 1188-1198. Link

Filz O.A., Lagunin A.A., Filimonov D.A., Poroikov V.V. In silico fragment-based drug design using PASS approach. SAR & QSAR in Environmental Research, 2012, 23(3-4): 279-296. Link

Manivannan E., Chaturvedi S.C. Analogue-based design, synthesis and docking of non-steroidal anti-inflammatory agents. Part 2: methyl sulfanyl/methyl sulfonyl substituted 2,3-diaryl-2,3-dihydro-1H-quinazolin-4-ones. Bioorganic & Medicinal Chemistry, 2012, 20(24): 7119-7127. Link

Pospieszny T., Małecka I., Paryzek Z. Synthesis and spectroscopic studies of new bile acid derivatives linked by a 1,2,3-triazole ring. Tetrahedron Letters, 2012, 53(3): 301-305. Link

Kannan M., Manivel P., Geetha K., Muthukumaran J., Rao H.S, Krishna R. Synthesis and in silico evaluation of 1N-methyl-1S-methyl-2-nitroethylene (NMSM) derivatives against Alzheimer disease: to understand their interacting mechanism with acetylcholinesterase. Journal of Chemical Biology, 2012, 5(4): 151-166. Link

Bello C., Dal Bello G., Cea M., Nahimana A., Aubry D., Garuti A., Motta G., Vogel P. Anti-cancer activity of 5- O -alkyl 1,4-imino-1,4-dideoxyribitols. Bioorganic & Medicinal Chemistry, 2011, 19(24): 7720-7727. Link

Di Giorgio C., Benchabane Y., Boyer G., Piccerelle P., De Méo M. Evaluation of the mutagenic/clastogenic potential of 3,6-di-substituted acridines targeted for anticancer chemotherapy. Food and Chemical Toxicology, 2011, 49(11): 2773-2779. Link

Koutsoukas A., Simms B., Kirchmair J., Bond P.J., Whitmore A.V., Zimmer S., Young M.P., Jenkins J.L., Glick M., Glen R.C., Bender A. From in silico target prediction to multi-target drug design: current databases, methods and applications. Journal of Proteomics, 2011, 74(12): 2554-2574. Link

Verbitskiy E.V., Cheprakova E.M., Slepuhin P.A., Pervova M.G., Samorukova M.A., Zabelina O.N., Rusinov G.L., Charushin V.N. Reactions of 5-(het)aryl-1-ethyl-2(1h)-pyrazinones with terminal arylacetylenes promoted by microwave radiation. Chemistry of Heterocyclic Compounds, 2011, 47(6): 710-718. Link

Khurana N.I., Mohan P.S., Gajbhiye A., Goel R.K. PASS assisted prediction and pharmacological evaluation of novel nicotinic analogs for nootropic activity in mice. European Journal of Pharmacology, 2011, 662(1-3): 22-30. Link

Vasilevsky S.F., Govdi A.I., Sorokina I.V., Tolstikova T.G., Baev D.S., Tolstikov G.A., Mamatuyk V.I., Alabugin I.V. Rapid access to new bioconjugates of betulonic acid via click chemistry. Bioorganic & Medicinal Chemistry Letters, 2011, 21(1): 62-65. Link

Panico A.M., Vicini P., Geronikaki A., Incerti M.C., Venera C., Lucia M.R., Ronsisvalle S. Heteroarylimino-4-thiazolidinones as inhibitors of cartilage degradation. Bioorganic Chemistry, 2011, 39(1): 48-52. Link

Pontiki E., Hadjipavlou-Litina D., Litinas K., Nicolotti O., Carotti A. Design, synthesis and pharmacobiological evaluation of novel acrylic acid derivatives acting as lipoxygenase and cyclooxygenase-1 inhibitors with antioxidant and anti-inflammatory activities. European Journal of Medicinal Chemistry, 2011, 46(1): 191-200. Link

Liaras K., Geronikaki A., Glamoclija J., Ciric A., Sokovic M. Thiazole-based chalcones as potent antimicrobial agents. Synthesis and biological evaluation. Bioorganic & Medicinal Chemistry, 2011, 19(10): 3135-3140. Link

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