Pavel Polishchuk

University Hospital Olomouc — Czech Republic

Computer Science · Physical Sciences

22h-index2.6kcitations103works3.42yr avg
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Research Topics

Computational Drug Discovery Methods(54), Machine Learning in Materials Science(15), Analytical Chemistry and Chromatography(14), Crystallization and Solubility Studies(10), Protein Structure and Dynamics(9)

Publications102 total

milearn: A Python Package for Multi-Instance Machine Learning
arXiv (Cornell University)·2025Open Access
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein
UNC Libraries·2025Open Access
Thiazolidinone-based compounds as dual-purpose therapeutics: antimicrobial efficacy, cytotoxicity and pharmacokinetic potential
ScienceRise Pharmaceutical Science·2025Open Access
Triterpenoid derivatives inhibit Gli-mediated transcription in human glioblastoma cell line via direct interaction with Gli1
Journal of Biological Chemistry·2025Open Access
Colchicine-BODIPY Probes: Evidence for the Involvement of Intracellular Membranes in the Targeting of Colchicine to Tubulin
ACS Pharmacology & Translational Science·2025· 1 citedOpen Access
Morphological profiling data resource enables prediction of chemical compound properties
iScience·2025· 7 citedOpen Access
CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking
2024Open Access
Correction: StreaMD: the toolkit for high-throughput molecular dynamics simulations
Journal of Cheminformatics·2024Open Access
StreaMD: the toolkit for high-throughput molecular dynamics simulations
Journal of Cheminformatics·2024· 11 citedOpen Access
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein
Journal of Chemical Information and Modeling·2024· 23 citedOpen Access
Morphological Profiling Dataset of EU-OPENSCREEN Bioactive Compounds Over Multiple Imaging Sites and Cell Lines
2024· 3 citedOpen Access
CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking
2024
CReM-dock: de novo design of synthetically feasible compounds guided by molecular docking
2024· 3 cited
CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein
2024· 5 citedOpen Access
Click estradiol dimers with novel aromatic bridging units: synthesis and anticancer evaluation
Journal of Enzyme Inhibition and Medicinal Chemistry·2024· 3 citedOpen Access
StreaMD: the toolkit for high-throughput molecular dynamics simulations
2024· 1 citedOpen Access
Abstract 7142: Optimizing estradiol dimers through linker design: Enhancing anticancer efficacy by targeting microtubule dynamics
Cancer Research·2024
Chemical complexity challenge: Is multi‐instance machine learning a solution?
Wiley Interdisciplinary Reviews Computational Molecular Science·2023· 15 citedOpen Access
EasyDock: customizable and scalable docking tool
Journal of Cheminformatics·2023· 21 citedOpen Access
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts
Journal of Chemical Information and Modeling·2023· 5 cited
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Frequent Co-authors

V. Е. Kuz’min(17), Alexandre Varnek(13), Timur Madzhidov(11), A. G. Artemenko(10), Eugene Muratov(8), Marián Hajdúch(7), Petr Džubák(7), Mariia Matveieva(6), Olena Mokshyna(6), Aleksandra Ivanová(6), Soňa Gurská(5), Sergei A. Andronati(5), Andrei A. Krysko(5), Igor I. Baskin(4), Alina Kutlushina(4), Ramil Nugmanov(4), Dmitry Zankov(4), Georgiy V. Samoylenko(4), Olga Krysko(4), Т. А. Кабанова(4)