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
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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
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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
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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
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