Application of Random Forest Approach to QSAR Prediction of Aquatic Toxicity. - Pavel G. Polishchuk; Eugene N. Muratov; Anatoly G. Artemenko; Oleg G. Kolumbin; Nail N. Muratov; Victor Kuzmin (J. Chem. Inf. Model., 2009)

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. - Iurii Sushko; Sergii Novotarskyi; Robert Körner; Anil Kumar Pandey; Artem Cherkasov; Jiazhong Li; Paola Gramatica; Katja Hansen; Timon Schroeter; Klaus-Robert Müller; Lili Xi; Huanxiang Liu; et al. (J. Chem. Inf. Model., 2010)

Estimation of the size of drug-like chemical space based on GDB-17 data. - Pavel G. Polishchuk; Timur I. Madzhidov; Alexandre Varnek (J. Comput. Aided Mol. Des., 2013)

Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility. - Kyrylo Klimenko; Victor Kuzmin; Liudmila Ognichenko; Leonid Gorb; Manoj Shukla; Natalia Vinas; Edward J. Perkins; Pavel G. Polishchuk; Anatoly G. Artemenko; Jerzy Leszczynski (J. Comput. Chem., 2016)

Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis. - Pavel G. Polishchuk; Oleg Tinkov; Tatiana Khristova; Liudmila Ognichenko; Anna Kosinskaya; Alexandre Varnek; Victor Kuzmin (J. Chem. Inf. Model., 2016)

Structure-reactivity modeling using mixture-based representation of chemical reactions. - Pavel G. Polishchuk; Timur I. Madzhidov; Timur Gimadiev; Andrey Bodrov; Ramil I. Nugmanov; Alexandre Varnek (J. Comput. Aided Mol. Des., 2017)

Interpretation of Quantitative Structure-Activity Relationship Models: Past, Present, and Future. - Pavel G. Polishchuk (J. Chem. Inf. Model., 2017)

Multi-instance Learning for Structure-Activity Modeling for Molecular Properties. - Dmitry V. Zankov; Maxim D. Shevelev; Alexandra V. Nikonenko; Pavel G. Polishchuk; Asima I. Rakhimbekova; Timur I. Madzhidov (AIST (Supplement), 2019)

The Cross-Interpretation of QSAR Toxicological Models. - Oleg Tinkov; Pavel G. Polishchuk; Veniamin Yu. Grigor'ev; Yuri Porozov (ISBRA, 2020)

CReM: chemically reasonable mutations framework for structure generation. - Pavel G. Polishchuk (J. Cheminformatics, 2020)

Control of Synthetic Feasibility of Compounds Generated with CReM. - Pavel G. Polishchuk (J. Chem. Inf. Model., 2020)

Benchmarks for interpretation of QSAR models. - Mariia Matveieva; Pavel G. Polishchuk (J. Cheminformatics, 2021)

QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. - Dmitry V. Zankov; Mariia Matveieva; Aleksandra V. Nikonenko; Ramil I. Nugmanov; Igor I. Baskin; Alexandre Varnek; Pavel G. Polishchuk; Timur I. Madzhidov (J. Chem. Inf. Model., 2021)

Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts. - Dmitry V. Zankov; Timur I. Madzhidov; Pavel G. Polishchuk; Pavel Sidorov; Alexandre Varnek (J. Chem. Inf. Model., 2023)

EasyDock: customizable and scalable docking tool. - Guzel Minibaeva; Aleksandra Ivanova; Pavel G. Polishchuk (J. Cheminformatics, 2023)

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. - Fengling Li; Suzanne Ackloo; Cheryl H. Arrowsmith; Fuqiang Ban; Christopher J. Barden; Hartmut Beck; Jan Beránek; Francois Berenger; Albina Bolotokova; Guillaume Bret; Marko Breznik; Emanuele Carosati; et al. (J. Chem. Inf. Model., 2024)

StreaMD: the toolkit for high-throughput molecular dynamics simulations. - Aleksandra Ivanova; Olena Mokshyna; Pavel G. Polishchuk (J. Cheminformatics, 2024)

Correction: StreaMD: the toolkit for high-throughput molecular dynamics simulations. - Aleksandra Ivanova; Olena Mokshyna; Pavel G. Polishchuk (J. Cheminformatics, 2024)