'?> References

Selected references concerning PASS

Some Publications of PASS Team:

Filz O.A., Poroikov V.V. (2012). Design of chemical compounds with desired properties using fragment libraries. Russian Chemical Reviews, 81 (2), 158-174.
Turpion

Eleftheriou P., Geronikaki A., Hadjipavlou-Litina D., Vicini P., Filz O., Filimonov D., Poroikov V., Chaudhaery S.S., Roy K.K., Saxena A. (2011). Fragment-based design, docking, synthesis, biological evaluation and structure-activity relationships of 2-benzo/benzisothiazolimino-5-aryliden-4-thiazolidinones as cycloxygenase/lipoxygenase inhibitors. Eur. J. Med. Chem., 2012,47 (1), 111-124.
PubMed

Goel R.K., Singh D., Lagunin A., Poroikov V. (2011). PASS-assisted exploration of new therapeutic potential of natural products. Med. Chem. Res., 20 (9), 1509-1514.
Springerlink

Kryzhanovsky S.A., Salimov R.M., Lagunin A.A., Filimonov D.A., Gloriozova T.A., Poroikov V.V. (2011). Nootropic action of some antihypertensive drugs: computational prediction and experimental testing. Pharm.-Chem. J., 45 (10), 25-31.
Springerlink

Kokurkina G.V., Dutov M.D., Shevelev S.A., Popkov S.V., Zakharov A.V., Poroikov V.V. (2011). Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles. Eur. J. Med. Chem., 46 (9), 4374-4382.
PubMed

Lagunin A., Zakharov A., Filimonov D., Poroikov V. (2011). QSAR Modelling of Rat Acute Toxicity on the Basis of PASS Prediction. Molecular Informatics, 30 (2-3), 241-250.
Wiley

Prasad Y.R., Raja Sekhar K.K., Shankarananth V., Sireesha G., Swetha Harika K., Poroikov V. (2011). Synthesis and in silico biological activity evaluation of some 1,3,5-Trisubstituted -2-pyrazolines. Journal of Pharmacy Research, 4 (2), 558-560.
Journal of Pharmacy Research

Lagunin A., Filimonov D.A., Poroikov V.V. (2010). Multi-targeted natural products evaluation based on biological activity prediction with PASS. Cur. Phar. Des., 16 (15), 1703-1717.
PubMed

Poroikov V.V., Filimonov D.A., Gloriozova T.A., Lagunin A.A., Druzhilovsky D.S., Stepanchikova A.V. (2009). Computer-aided prediction of biological activity spectra for substances: virtual chemogenomics. The Herald of Vavilov Society for Genecitists and Breeding Scientists, 13 (1) 137-143 (Rus).

Lagunin A., Filimonov D., Zakharov A., Xie W., Huang Y., Zhu F., Shen T., Yao J., Poroikov V. (2009). Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT. QSAR and Combinatorial Science, 28 (8) 806-810.

Geronikaki A., Vicini P., Dabarakis N., Lagunin A., Poroikov V., Dearden J., Modarresi H., Hewitt M., Theophilidis G.(2009). Evaluation of the local anaesthetic activity of 3-aminobenzo[d]isothiazole derivatives using the rat sciatic nerve model. Eur. J. Med. Chem., 44 (2), 473-481.
PubMed

Filimonov D.A., Poroikov V.V. (2008). Probabilistic approach in activity prediction. In: Chemoinformatics Approaches to Virtual Screening. Eds. Alexandre Varnek and Alexander Tropsha. Cambridge (UK): RSC Publishing, p.182-216.

Geronikaki A., Druzhilovsky D., Zakharov A., Poroikov V. (2008). Computer-aided predictions for medicinal chemistry via Internet. SAR and QSAR in Environ. Res., 19(1 & 2), 27-38.
PubMed

Filz O., Lagunin A., Filimonov D., Poroikov V. (2008). Computer-aided prediction of QT-prolongation. SAR and QSAR in Environ. Res., 19 (1 & 2), 81-90.
PubMed

Geronikaki A.A., Lagunin A.A., Hadjipavlou-Litina D.I., Elefteriou P.T., Filimonov D.A., Poroikov V.V., Alam I., Saxena A.K. (2008). Computer-aided discovery of anti-inflammatory thiazolidinones with dual cyclooxygenase/lipoxygenase inhibition. J. Med. Chem., 51 (6), 1601-1609.
PubMed

Poroikov V., Filimonov D., Lagunin A., Gloriozova T., Zakharov A. (2007). PASS: Identification of probable targets and mechanisms of toxicity. SAR & QSAR in Environmental Research, 18 (1-2), 101-110.
PubMed

Filimonov D.A., Poroikov V.V. (2006). Prediction of biological activity spectra for organic compounds. Russian Chemical Journal, 50 (2), 66-75.

Poroikov V.V., Filimonov D.A., Gloriozova T.A., Lagunin A.A. (2006). Computer prediction of biological activity spectra for nitrogen-containing organic compounds. In: Nitrogen-Containing Heterocycles, M.: ICSPF, p.109-120.

Lagunin A.A., Dearden J., Filimonov D.A., Poroikov V.V. (2005). Computer-aided rodent carcinogenicity prediction. Mutation Research, 586 (2), 138-146.
PubMed

Poroikov V., Filimonov D. (2005). PASS: Prediction of Biological Activity Spectra for Substances. In: Predictive Toxicology. Ed. by Christoph Helma. Taylor & Francis, 459-478.

Dembitsky V.M., Gloriozova T.A., Poroikov V.V. (2005). Novel antitumor agents: marine sponge alkaloids, their synthetic analogues and derivatives. Mini-Reviews in Medicinal Chemistry, 5 (3), 319-336.
PubMed

Geronikaki A., Dearden J., Filimonov D., Galaeva I., Garibova T., Gloriozova T., Krajneva V., Lagunin A., Macaev F., Molodavkin G., Poroikov V., Pogrebnoi S., Shepeli F., Voronina T., Tsitlakidou M., Vlad L. (2004). Design of new cognition enhancers: from computer prediction to synthesis and biological evaluation. J. Med. Chem., 47(11), 2870-2876.
PubMed

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. (2004). Design of new anxiolytics: from computer prediction to synthesis and biological evaluation. Bioorg. Med. Chem., 12 (24), 6559-6568.
PubMed

Poroikov V.V., Filimonov D.A., Ihlenfeldt W.-D., Gloriozova T.A., Lagunin A.A., Borodina Yu.V., Stepanchikova A.V., Nicklaus M.C. (2003). PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser. J. Chem. Inform. Comput. Sci., 43 (1) 228-236.
PubMed

Stepanchikova A.V., Lagunin A.A., Filimonov D.A., Poroikov V.V. (2003). Prediction of biological activity spectra for substances: Evaluation on the diverse set of drug-like structures. Current Med. Chem., 10 (3), 225-233.
PubMed

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. (2003). Computer-aided selection of potential antihypertensive compounds with dual mechanisms of action. J. Med. Chem., 46 (15), 3326-3332.
PubMed

Borodina Yu., Sadym A., Filimonov D., Blinova V., Dmitriev A., Poroikov V. (2003). Predicting biotransformation potential from molecular structure. J. Chem. Inform. Comput. Sci., 43 (5), 1636-1646.
PubMed

Sadym A., Lagunin A., Filimonov D., Poroikov V. (2003). Prediction of biological activity spectra via Internet. SAR and QSAR in Environmental Research, 14 (5-6), 339-347.
PubMed

Geronikaki A., Lagunin A., Poroikov V., Filimonov D., Hadjipavlou-Litina D., Vicini P. (2002). Computer aided prediction of biological activity spectra: evaluating versus known and predicting of new activities for thiazole derivative. SAR and QSAR in Environmental Research, 13 (3/4), 457-471.
PubMed

Poroikov V.V., Filimonov D.A. (2002). How to acquire new biological activities in old compounds by computer prediction. J. Comput. Aid. Molec. Des., 16 (11),819-824.
PubMed

Anzali S., Barnickel G., Cezanne B., Krug M., Filimonov D., Poroikov V. (2001). Discriminating between drugs and nondrugs by Prediction of Activity Spectra for Substances (PASS). J. Med. Chem., 44 (15), 2432-2437.
PubMed

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, 12 (4), 327-344.
PubMed

Poroikov V., Filimonov D. (2001). 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, p.403-407.

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

Poroikov V.V., Filimonov D.A., Borodina Yu. V., Lagunin A.A., Kos A. (2000). Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. J. Chem. Inform. Comput. Sci., 40 (6), 1349-1355.
PubMed

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

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

Filimonov D., Poroikov V., Borodina Yu., Gloriozova T. (1999). Chemical Similarity Assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors. J. Chem. Inf. Comput. Sci. 39:666-670.
ACS Journals

Gloriozova T.A., Filimonov D.A., Lagunin A.A., Poroikov V.V. (1998) Evaluation of computer system for prediction of biological activity PASS on the set of new chemical compounds. Pharmaceutical Chemistry Journal, 32 (12), 658-664.
SpringerLink

Trapkov V.A., Budunova A.P., Burova O.A., Filimonov D.A., Poroikov V.V Discovery of new antiulcer agents by computer aided prediction of biological activity.(1997) Problems in Medical Chemistry (Moscow), 43 (1), 41-57.
PubMed

Filimonov D.A., Poroikov V.V. (1996). PASS: computerized prediction of biological activity spectra for chemical substances. In: Bioactive Compound Design: Possibilities for Industrial Use, BIOS Scientific Publishers, Oxford (UK), p.47-56.

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

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. (1995) 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), 58 (2), 56-62.
PubMed

Poroikov V.V., Filimonov D.A., Boudunova A.P. (1993) 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., 27 (3), 40-43.

Burov Yu.V., Poroikov V.V., Korolchenko L.V. (1990) National system for registration and biological testing of chemical compounds: facilities for new drugs search. Bull. Natl. Center for Biologically Active Compounds (Rus.), Issue 1, 4-25.

Papers cited us:

Girgis A.S., Tala S.R., Oliferenko P.V., Oliferenko A.A., Katritzky A.R. Computer-Assisted Rational Design, Synthesis, and Bioassay of Nonsteroidal Anti-inflammatory Agents. European Journal of Medicinal Chemistry, In Press, Accepted Manuscript, Dec 2011 doi:10.1016/j.ejmech.2011.11.034
Sciencedirect

Raghav P.K., Verma Y.K., Gangenahalli G.U. Peptide screening to knockdown Bcl-2's anti-apoptotic activity: Implications in cancer treatment. International Journal of Biological Macromolecules, In Press, Uncorrected Proof, Dec 2011 doi:10.1016/j.ijbiomac.2011.11.021
Sciencedirect

Al-Rehaily A.J., Ahmad M.S., Mustafa J., Al-Oqail M.M., Hassan W., Khan S.I., Khan I.A. Solanopubamine, a rare steroidal alkaloid from Solanum schimperianum : Synthesis of some new alkyl and acyl derivatives, their anticancer and antimicrobial evaluation. Journal of Saudi Chemical Society, In Press, Corrected Proof,Oct 2011 doi:10.1016/j.jscs.2011.10.003
Sciencedirect

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

Nigsch F., Lounkine E., McCarren P., Cornett B., Glick M., Azzaoui K., Urban L., Marc P., Muller A.,Hahne F., Heard D.J., Jenkins J.L. (2011). Computational methods for early predictive safety assessment from biological and chemical data. Expert Opinion on Drug Metabolism & Toxicology, 7 (12), 1497-1511.
Informa

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

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

Liu P., Agrafiotis D.K., Rassokhin D.N. (2011). Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching. J. Chem. Inf. Model., 51 (11), 2843-2851.
PubMed

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

Chand B. (2011). Structure-Bioactivity-Relationships and Crystallographic Analysis of Secondary Interactions in Pregnane-Based Steroids. J. Chem. Crystallogr., 41(12), 1901-1926.
Springerlink

O'Boyle N.M., Banck M., James C.A., Morley C., Vandermeersch T., Hutchison G.R. (2011). Open Babel: An open chemical toolbox. Journal of Cheminformatics, 3 (1), 33.
Journal of Cheminformatics

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

Dhanachandra Singh Kh., Karthikeyan M., Kirubakaran P., Nagamani S. (2011). Pharmacophore filtering and 3D-QSAR in the discovery of new JAK2 inhibitors. Journal of Molecular Graphics and Modelling, 30, 186-197.
Sciencedirect

Zydek G., Brzezinska E. (2011). Normal and reversed phase thin layer chromatography data in quantitative structure–activity relationship study of compounds with affinity for serotonin (5-HT) receptors. Journal of Chromatography B, 879 (20), 1764-1772.
Sciencedirect

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

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

Ursu O., Rayan A., Goldblum A., Oprea T.I. (2011). Understanding drug-likeness. Wiley Interdiscip. Rev.-Comput. Mol. Sci., 1 (5), 760-781.
Wiley

Saidemberg D.M., Baptista-Saidemberg N.B., Palma M.S. (2011).Chemometric analysis of Hymenoptera toxins and defensins: A model for predicting the biological activity of novel peptides from venoms and hemolymph. Peptides, 32 (9), 1924-1933.
Sciencedirect

Singh Kh.D., Karthikeyan M., Kirubakaran P., Nagamani S. (2011). Pharmacophore filtering and 3D-QSAR in the discovery of new JAK2 inhibitors. Journal of Molecular Graphics & Modelling, 30, 186-197.
PubMed

Basanagouda M., Jadhav V.B., Kulkarni M.V., Rao R. N. (2011). Computer Aided Prediction of Biological Activity Spectra: Study of Correlation between Predicted and Observed Activities for Coumarin-4-Acetic Acids. Indian Journal of Pharmaceutical Sciences, 73 (1), 88-92.
PubMed

Fu X., Wojak A., Neagu D., Ridley M., Travis K. (2011). Data governance in predictive toxicology: A review. Journal of Cheminformatics , 3 (1), 24.
Journal of Cheminformatics

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

Samwald M., Jentzsch A., Bouton C., Kallesøe C.S., Willighagen E., Hajagos J., Marshall M.S., Stephens S. (2011). Linked open drug data for pharmaceutical research and development. Journal of Cheminformatics, 3 (1), 19.
Journal of Cheminformatics

Willighagen E.L., Brändle M.P. (2011). Resource description framework technologies in chemistry. Journal of Cheminformatics, 3 (1), 15.
Journal of Cheminformatics

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

Ghadimi S., Asad-Samani K., Ebrahimi-Valmoozi A.A. (2011). Synthesis, Spectroscopic Characterization and Structure-Activity Relationship of Some Phosphoramidothioate Pesticides. J. Iran Chem. Soc., 8 (3), 717-726.
Journal of the Iran Chemical Society

Bieler M., Heilker R., Koeppen H., Schneider G. (2011). Assay Related Target Similarity (ARTS) - Chemogenomics Approach for Quantitative Comparison of Biological Targets. J. Chem Inf. Model., 51 (8), 1897-1905.
PubMed

Potikha L.M., Turelyk A.R., Kovtunenko V.A. (2011). Synthesis of azepino[1,2-a]benzimidazoles and imidazo[1,2-a]azepines. Chem. Heterocycl. Compds., 47 (6), 745-754.
Springerlink

Hubert L., Jr., Lin Y., Dion V., Wilson J.H. (2011). Topoisomerase 1 and Single-Strand Break Repair Modulate Transcription-Induced CAG Repeat Contraction in Human Cells.Mol. Cell. Biol., 31 (15), 3105-3112
PubMed

Ojha P.K., Mitra I., Das R.N., Roy K. (2011). Further exploring r m 2 metrics for validation of QSPR models. Chemometrics and Intelligent Laboratory Systems, 107 (1), 194-205.
Sciencedirect

Ke S.Y., Cao X.F. (2011). Substituted-nicotinyl thiourea derivatives bearing pyrimidine moiety: synthesis and biological evaluation. Res. Chem. Intermed., 37 (6), 627-633.
Springerlink

Singh D., Singh B., Goel R.K. (2011). Traditional uses, phytochemistry and pharmacology of Ficus religiosa : A review. Journal of Ethnopharmacology, 134 (3), 565-583.
Sciencedirect

Ekins S., Williams A.J., Krasowski M.D., Freundlich J.S. (2011). In silico repositioning of approved drugs for rare and neglected diseases. Drug Discovery Today, 16 (7-8), 298-310.
Sciencedirect

Gozalbes R., Pineda-Lucena A. (2011). Small Molecule Databases and Chemical Descriptors Useful in Chemoinformatics: An Overview. Combinatorial Chemistry & High Throughput Screening, 14 (6), 548-558.
PubMed

Pontiki E., Hadjipavlou-Litina D., Litinas K., Nicolotti O., Carotti A. (2011). 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, 46 (1), 191-200.
Sciencedirect

Zydek G., Brzezinska E. (2011). Normal and reversed phase thin layer chromatography data in quantitative structure-activity relationship study of compounds with affinity for serotonin (5-HT) receptors. J. Chromatogr. B., 879 (20), 1764-1772.
PubMed

Taboureau O., Jorgensen F.S. (2011). In Silico Predictions of hERG Channel Blockers in Drug Discovery: From Ligand-Based and Target-Based Approaches to Systems Chemical Biology. Chem. High Throughput Screen., 14 (5), 375-387.
PubMed

Liaras K., Geronikaki A., Glamoclija J., Ciric A., Sokovic M. (2011). Thiazole-based chalcones as potent antimicrobial agents. Synthesis and biological evaluation. Bioorg. Med. Chem., 19 (10), 3135-3140.
PubMed

Tian R., Liu Z.-M., Jin H.-W., Zhang L.-R., Lin W.-H. (2011). Target Identification of Isomalabaricane Terpenes Extracted from Sponges. Acta Phys.-Chim. Sin., 27 (5), 1214-1222.
Acta Physico-Chimica Sinica

Navarrete-Vazquez G., Torres-Gomez H., Guerrero-Alvarez J., Tlahuext H. (2011). Synthesis and Crystal Structure of Ethyl 2-[4-(acetylamino)phenoxy]-2-methylpropanoate, A Potential Anti-inflammatory and Antidyslipidemic Hybrid. J. Chem. Crystallogr., 41 (5), 732-736.
Springerlink

Chand B., Malik M.A. (2011). Biological-Activity Predictions, Crystallographic Comparison and Role of Packing Interactions in Androstane Derivatives of Steroids. J. Chem. Crystallogr., 41 (3), 255-275.
Springerlink

Mashentseva A.A., Seytembetov T.S., Adekenov S.M., Tuleuov B.I., Loiko O.P., Khalitova A.I. (2011). Synthesis and biological activity of the pinostrobin oxime complex compounds with some d-metals. Russ. J. Gen. Chem., 81 (1), 96-101.
Springerlink

Sapa J., Nowaczyk A., Kulig K. (2011). Antiarrhythmic and antioxidant activity of novel pyrrolidin-2-one derivatives with adrenolytic properties. Naunyn-Schmiedebergs Arch. Pharmacol., 383 (1), 13-25.
PubMed

Potikha L.M., Sypchenko V.V., Kovtunenko V.A. (2010). Condensed Isoquinolines. 36. Cyclization Of N-Alkyl-3-(2-Benzoylbenzyl) Azolium Salts. A Novel Method Of Preparing Azolo[B] Isoquinolines. Chem. Heterocycl. Compds., 46 (9), 1096-1104.
Wiley

Xie X.-Q.S. (2010). Exploiting PubChem for virtual screening. Expert. Opin. Drug Discov., 5 (12), 1205-1220.
PubMed

Agadzhanyan V.S., Oganesyan E.T., Abaev V.T. (2010). Targeted search for a lead compound in a series of cinnamic acid derivatives possessing antiradical activity. Pharm. Chem. J., 44 (7), 360-365.
Springerlink

Jimenez-Romero C., Ortiz I., Vicente J., Vera B., Rodriguez A.D., Nam S., Jove R. (2010). Bioactive Cycloperoxides Isolated from the Puerto Rican Sponge Plakortis halichondrioides. J. Nat. Prod., 73 (10), 1694-1700.
PubMed

Kulakov I.V., Turdybekov D.M. (2010). Synthesis and crystal structure of 5-methyl-2-(n-anabasinyl)-5,6-dihydro-1,3-thiazin-4-one from the alkaloid anabasine. Chem. Nat. Compd., 46 (4) 586-589.
Springerlink

Pospieszny T., Malecka I., Paryzek Z. (2010). A practical synthesis and spectroscopic study of new potentially biologically active S-lithocholic acid-substituted derivatives of 2-thiouracil. Tetrahedron Lett., 51 (32), 4166-4169.
Sciencedirect

Ursu O., Oprea T.I. (2010). Model-Free Drug-Likeness from Fragments. . J. Chem Inf. Model., 50 (8), 1387-1394..
PubMed

Zhao J., Jiang P., Zhang W. (2010). Molecular networks for the study of TCM Pharmacology. Brief. Bioinform., 11 (4), 417-430.
PubMed

Guha R., Gilbert K., Fox G., Pierce M., Wild D., Yuan H. (2010). Advances in Cheminformatics Methodologies and Infrastructure to Support the Data Mining of Large, Heterogeneous Chemical Datasets. Curr. Comput.-Aided Drug Des., 6 (1), 50-67.
PubMed

Fjodorova N., Vracko M., Tusar M., Jezierska A., Novic M., Kuehne R., Schueuermann G. (2010). Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses. Mol. Divers., 14 (3), 581-594.
PubMed

Bartkowiak G., Wyrzykiewicz E., Schroeder G., Walkowiak A., Szponar A., Pawlak I. (2010). Thio Analogues of Pyrimidine Bases: Syntheses and Spectral Study of New Potentially Biologically Active 2,4-Di-Ortho-(Meta- and Para-)Bromo-(Chloro and Nitro)-Benzylthio-5-Bromouracils (and 6-Methyluracils). Phosphorus Sulfur Silicon Relat. Elem., 185 (10), 2101-2107.
Taylor & Francis

Merlot C. (2010). Computational toxicology—a tool for early safety evaluation. Drug Discovery Today, 15 (1-2), 16-22.
Sciencedirect

Pospieszny T., Małecka I., Paryzek Z. (2010). A practical synthesis and spectroscopic study of new potentially biologically active S -lithocholic acid-substituted derivatives of 2-thiouracil. Tetrahedron Letters, 51 (32), 4166-4169.
Sciencedirect

Prasad Y.R., Rajasekhar K.K., Shankarananth V., Pradeepkumar G.S.S., Surya Teja S.P., Rajeev Reddy B. (2010). In silico biological activity evaluation of some 3-substituted-4-hydroxy-6-methyl-2Hpyran-2-ones. Journal of Pharmacy Research, 3 (10): 2470-2472.
Journal of Pharmacy Research

Ferdosiyan M., Sardari S. (2010). In silico design and selection of anti-fungal AmB-polyene-analog lead molecules by virtual screening method  Avicenna J. Med. Biotech., 2 (3): 137-143.
Avicenna Journal of Medical Biotechnology

Navarrete-Vazquez G., Hidalgo-Figueroa S., Torres-Piedra M., et al. (2010). Synthesis, vasorelaxant activity and antihypertensive effect of benzo[d]imidazole derivatives. Bioorganic & Medicinal Chemistry, 18 (11): 3985-3991.
PubMed

Da Silva C.H., Da Silva V.B., Resende J., et al. (2010). Computer-aided drug design and ADMET predictions for identification and evaluation of novel potential farnesyltransferase inhibitors in cancer therapy. Journal of Molecular Graphics and Modeling, 28 (6): 513-523.
PubMed

Mustafayeva K., Di Giorgio C., Elias R., et al. (2010). DNA-Damaging, mutagenic, and clastogenic activities of gentiopicroside isolated from Cephalaria kotschyi roots. Journal of Natural Products, 73 (2): 99-103.
PubMed

Raja A.K., Vimalanathan A.B., Raj S.V., et al. (2010). Indispensable chemical genomic approaches in novel systemic targeted drug discovery. Biology and Medicine, 2 (3): 26-37.
Biology and Medicine

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