Over 1,200 PASS citations by January 2021

Selected references concerning PASS

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: 68. Link

Hossen M.A., Reza A.S.M.A., Ahmed A.M.A., Islam M.K., Jahan I., Hossain R., Khan M.F., Maruf M.R.A., Haque M.A., Rahman M.A. 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

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., Souza J.L., Ramos R.M., Lima F.D.C.A. In silico study of the interactions of Pilocarpus microphyllus imidazolic alkaloids with the main protease (Mpro) of SARS-CoV-2. Molecular Simulations, 2021. DOI: 10.1080/08927022.2021.1873321. Published 2021 Jan 12. 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 Journal, 2021, DOI: 10.1007/s10930-020-09955-4. Published: 05 January 2021. 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

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

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

Byrne R., Schneider G. In Silico Target Prediction for Small Molecules. 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_16. 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

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

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

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

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

Rotimi S.O., Rotimi O.A., Adelani I.B., Onuzulu C., Obi P., Okungbaye R. Stevioside modulates oxidative damage in the liver and kidney of high fat/low streptozocin diabetic rats. Heliyon, 2018, 4(5): e00640. Link

Zawacka-Pankau J., Grinkevich V.V., Burmakin M., Vema A., Ridderstrale K., Issaeva N., Andreotti V., Dickinson E.R., Hedstrom E., Spinnler C., Inga A., Larsson K.-G., Karlen A., Tarasova O., Poroikov V., Lavrenov S., Preobrazhenskaya M., Wilhelm M., Barran P.E., Okorokov A.L., Selivanova G. Novel allosteric mechanism of p53 activation by small molecules for targeted anticancer therapy. bioRxiv, Posted December 07, 2018. DOI: Link

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

Oliveira T.L.S., Morais S.R., Sá S., Oliveira M.G., Florentino I.F., Silva D.M.D., Carvalho V.V., Silva V.B.D., Vaz B.G., Sabino J.R., Costa E.A., Paula J.R. Antinociceptive, anti-inflammatory and anxiolytic-like effects of the ethanolic extract, fractions and Hibalactone isolated from Hydrocotyle umbellata L. (Acariçoba) - Araliaceae. Biomedicine & Pharmacotherapy, 2017, 95: 837-846. Link

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

Druzhilovskiy D.S., Rudik A.V., Filimonov D.A., Gloriozova T.A., Lagunin A.A., Dmitriev A.V., Pogodin P.V., Dubovskaya V.I., Ivanov S.M., Tarasova O.A., Bezhentsev V.M., Murtazalieva K.A., Semin M.I., Maiorov I.S., Gaur A.S., Sastry G.N., Poroikov V.V. Computational platform Way2Drug: from the prediction of biological activity to drug repurposing. Russian Chemical Bulletin, 2017, 66(10): 1832-1841. Link

Yildirim H., Bayrak N., Tuyun A.F. et al. 2,3-Disubstituted-1,4-naphthoquinones containing an arylamine with trifluoromethyl group: synthesis, biological evaluation, and computational study. RSC Advances, 2017, 7: 25753-25764. Link

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

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Geronikaki A., Babaev E., Dearden J., Dehaen W., Filimonov D., Galaeva I., Krajneva V., Lagunin A., Macaev F., Molodavkin G., Poroikov V., Saloutin V., Stepanchikova A., Voronina T. Design of new anxiolytics: from computer prediction to synthesis and biological evaluation. Bioorganic & Medicinal Chemistry, 2004, 12(24): 6559-6568. Link

van de Waterbeemd H, Gifford E. ADMET in silico modelling: towards prediction paradise? Nature Reviews Drug Discovery, 2003, 2(3): 192-204. Link

Poroikov V.V., Filimonov D.A., Ihlenfeldt W.-D., Gloriozova T.A., Lagunin A.A., Borodina Yu.V., Stepanchikova A.V., Nicklaus M.C. PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser. Journal of Chemical Information and Computer Sciences, 2003, 43(1): 228-236. Link

Lagunin A.A., Gomazkov O.A., Filimonov D.A., Gureeva T.A., Dilakyan E.A., Kugaevskaya E.V., Elisseeva Yu.E., Solovyeva N.I., Poroikov V.V. Computer-aided selection of potential antihypertensive compounds with dual mechanisms of action. Journal of Medicinal Chemistry, 2003, 46(15): 3326-3332. Link

Di Giorgio C., Delmas F., Filloux N., et al. In vitro activities of 7-substituted 9-chloro and 9-amino-2-methoxyacridines and their bis- and tetra-acridine complexes against Leishmania infantum, Antimicrobial Agents & Chemotherapy, 2003, 47: 174-180. Link

Zefirov N.S., Palyulin V.A. Fragmental approach in QSPR. Journal of Chemical Information and Computer Sciences, 2002, 42(5): 1112-1122. Link

Poroikov V.V., Filimonov D.A. How to acquire new biological activities in old compounds by computer prediction. Journal of Computer-Aided Molecular Design, 2002, 16 (11): 819-824. Link

Gedeck P., Willett P. Visual and computational analysis of structure--activity relationships in high-throughput screening data. Current Opinions in Chemical Biology, 2001, 5(4): 389-395. Link

Anzali S., Barnickel G., Cezanne B., Krug M., Filimonov D., Poroikov V. Discriminating between drugs and nondrugs by Prediction of Activity Spectra for Substances (PASS). Journal of Medicinal Chemistry, 2001, 44(15): 2432-2437. Link

Poroikov V., Akimov D., Shabelnikova E., Filimonov D. (2001). Top 200 medicines: can new actions be discovered through computer-aided prediction? SAR and QSAR in Environmental Research, 2001, 12(4): 327-344. Link

Poroikov V., Filimonov D. Computer-aided prediction of biological activity spectra. Application for finding and optimization of new leads. Rational Approaches to Drug Design, Eds. H.-D. Holtje, W.Sippl, Prous Science, Barcelona, 2001, 403-407.

Lagunin A., Stepanchikova A., Filimonov D., Poroikov V. PASS: prediction of activity spectra for biologically active substances. Bioinformatics, 2000, 16(8): 747-748. Link

Poroikov V.V., Filimonov D.A., Borodina Yu. V., Lagunin A.A., Kos A. Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. Journal of Chemical Information and Computer Sciences, 2000, 40(6): 1349-1355. Link

Martynova N.B., Filimonov D.A., Poroikov V.V. Computer prediction of biological activity spectrum for low molecular weight peptides and peptidomimetics. Russian Journal of Bioorganic Chemistry, 2000, 26(5): 297-305. Link

Geronikaki A., Poroikov V., Hadjipavlou-Litina D., Filimonov D., Lagunin A., Mgonzo R. Computer aided predicting the biological activity spectra and experimental testing of new thiazole derivatives. Quantitative Structure-Activity Relationships, 1999, 18(1), 16-25. Link

Filimonov D., Poroikov V., Borodina Yu., Gloriozova T. Chemical Similarity Assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors. Journal of Chemical Information and Computer Sciences, 1999, 39: 666-670. Link

Maiboroda D.A., Babaev E.V., Goncharenko L.V. Synthesis and study of spectral and pharmacological properties of 1-amino-4/5-arylozaxolyl-2)-butadiens-1,3. Pharmaceutical Chemistry Journal, 1998, 32(6): 24-28. Link

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Borodina Yu.V., Filimonov D.A., Poroikov V.V. Computer-aided prediction of prodrug activity using the PASS system. Pharmaceutical Chemistry Journal, 1996, 30(12): 760-763. Link

Filimonov D.A., Poroikov V.V., Karaicheva E.I. Kazarian R.K., Budunova A.P., Mikhailovskii E.M., Rudnitskikh A.V., Goncharenko L.V., Burov Yu.V. Computer-Aided Prediction of Biological Activity Spectra of Chemical Substances on the Basis of Their Structural Formulae: Computerized System PASS. Experimental and Clinical Pharmacology (Rus), 1995, 58(2): 56-62. Link

Poroikov V.V., Filimonov D.A., Boudunova A.P. Comparison of the Results of Prediction of the Spectra of Biological Activity of Chemical Compounds by Experts and the PASS System. Automatic Documentation and Mathematical Linguistics. Allerton Press, Inc., 1993, 27(3): 40-43.

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