Prediction of the Biological Activity Spectra of Organic Compounds Using the Pass Online Web Resource von Filimonov, D. A., Lagunin, A. A., Gloriozova, T. A., Rudik, A. V., Druzhilovskii, D. S., Pogodin, P. V., Poroikov, V. V.

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CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds von Lagunin, Alexey A, Dubovskaja, Varvara I, Rudik, Anastasia V, Pogodin, Pavel V, Druzhilovskiy, Dmitry S, Gloriozova, Tatyana A, Filimonov, Dmitry A, Sastry, Narahari G, Poroikov, Vladimir V

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Combined network pharmacology and virtual reverse pharmacology approaches for identification of potential targets to treat vascular dementia von Lagunin, Alexey A., Ivanov, Sergey M., Gloriozova, Tatyana A., Pogodin, Pavel V., Filimonov, Dmitry A., Kumar, Sandeep, Goel, Rajesh K.

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Rational Use of Heterogeneous Data in Quantitative Structure–Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors von Lagunin, Alexey A, Geronikaki, Athina, Eleftheriou, Phaedra, Pogodin, Pavel V, Zakharov, Alexey V

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Web Service for HIV Drug Resistance Prediction Based on Analysis of Amino Acid Substitutions in Main Drug Targets von Paremskaia, Anastasiia Iu, Rudik, Anastassia V, Filimonov, Dmitry A, Lagunin, Alexey A, Poroikov, Vladimir V, Tarasova, Olga A

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Computer-aided prediction of biological activity spectra for organic compounds: the possibilities and limitations von 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.

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PASS: prediction of activity spectra for biologically active substances von Lagunin, Alexey, Stepanchikova, Alla, Filimonov, Dmitrii, Poroikov, Vladimir

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A Novel Phenylpyrrolidine Derivative: Synthesis and Effect on Cognitive Functions in Rats with Experimental Ishemic Stroke von Borozdenko, Denis A., Ezdoglian, Aiarpi A., Shmigol, Tatiana A., Gonchar, Darya I., Lyakhmun, Dmitri N., Tarasenko, Dmitri V., Golubev, Yaroslav V., Cherkashova, Elvira A., Namestnikova, Daria D., Gubskiy, Ilya L., Lagunin, Alexey A., Gubsky, Leonid V., Chekhonin, Vladimir P., Borisevich, Sophia S., Gureev, Maxim A., Shagina, Anastasia D., Kiseleva, Nina M., Negrebetsky, Vadim V., Baukov, Yuri I.

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Prediction of Amino Acid Substitutions in ABL1 Protein Leading to Tumor Drug Resistance Based on “Structure-Property” Relationship Classification Models von Zhuravleva, Svetlana I, Zadorozhny, Anton D, Shilov, Boris V, Lagunin, Alexey A

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Pyridine Carboxamides Based on Sulfobetaines: Design, Reactivity, and Biological Activity von Kramarova, Eugene P, Borisevich, Sophia S, Khamitov, Edward M, Korlyukov, Alexander A, Dorovatovskii, Pavel V, Shagina, Anastasia D, Mineev, Konstantin S, Tarasenko, Dmitri V, Novikov, Roman A, Lagunin, Alexey A, Boldyrev, Ivan, Ezdoglian, Aiarpi A, Karpechenko, Natalia Yu, Shmigol, Tatiana A, Baukov, Yuri I, Negrebetsky, Vadim V

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Design, synthesis and pharmacological evaluation of novel vanadium-containing complexes as antidiabetic agents von Fedorova, Elena V, Buryakina, Anna V, Zakharov, Alexey V, Filimonov, Dmitry A, Lagunin, Alexey A, Poroikov, Vladimir V

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In Silico Prediction of Drug-Drug Interactions Mediated by Cytochrome P450 Isoforms von Dmitriev, Alexander V, Rudik, Anastassia V, Karasev, Dmitry A, Pogodin, Pavel V, Lagunin, Alexey A, Filimonov, Dmitry A, Poroikov, Vladimir V

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In Silico Estimation of the Safety of Pharmacologically Active Substances Using Machine Learning Methods: A Review von Poroikov, V. V., Dmitriev, A. V., Druzhilovskiy, D. S., Ivanov, S. M., Lagunin, A. A., Pogodin, P. V., Rudik, A. V., Savosina, P. I., Tarasova, O.  A., Filimonov, D. A.

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MetaTox 2.0: Estimating the Biological Activity Spectra of Drug-like Compounds Taking into Account Probable Biotransformations von Rudik, Anastasia V, Dmitriev, Alexander V, Lagunin, Alexey A, Filimonov, Dmitry A, Poroikov, Vladimir V

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Computational platform Way2Drug: from the prediction of biological activity to drug repurposing von 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.

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Comparison of Quantitative and Qualitative (Q)SAR Models Created for the Prediction of Ki and IC50 Values of Antitarget Inhibitors von Lagunin, Alexey A., Romanova, Maria A., Zadorozhny, Anton D., Kurilenko, Natalia S., Shilov, Boris V., Pogodin, Pavel V., Ivanov, Sergey M., Filimonov, Dmitry A., Poroikov, Vladimir V.

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How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors von Pogodin, Pavel V, Lagunin, Alexey A, Rudik, Anastasia V, Filimonov, Dmitry A, Druzhilovskiy, Dmitry S, Nicklaus, Mark C, Poroikov, Vladimir V

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Computer‐aided Evaluation of Polyvalent Medications’ Pharmacological Potential. Multiphytoadaptogen as a Case Study von Bocharova, O. A., Ionov, N. S., Kazeev, I. V., Shevchenko, V. E., Bocharov, E. V., Karpova, R. V., Sheychenko, O. P., Aksyonov, A. A., Chulkova, S. V., Kucheryanu, V. G., Revishchin, A. V., Pavlova, G. V., Kosorukov, V. S., Filimonov, D. A., Lagunin, A. A., Matveev, V. B., Pyatigorskaya, N. V., Stilidi, I. S., Poroikov, V. V.

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Prediction of Metabolic Stability of Xenobiotics by the Pass and Gusar Programs von Korotkevich, E. I., Rudik, A. V., Dmitriev, A. V., Lagunin, A. A., Filimonov, D. A.

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New lactam-containing benzenesulfonamides: design, synthesis, and in silico and in vitro studies von Shagina, A. D., Kramarova, E. P., Tarasenko, D. V., Gonchar, D. I., Lyakhman, D. N., Lagunin, A. A., Sobyanin, K. A., Shmigol’, T. A., Baukov, Yu. I., Negrebetsky, Vad. V.

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