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Journal of Cheminformatics|January 12, 2021
Transformer-CNN: Swiss knife for QSAR modeling and interpretationPavel Karpov, Guillaume Godin, Igor V TetkoPlant Physiology and Biochemistry : PPB|December 23, 2023
Ivermectin affects Arabidopsis thaliana microtubules through predicted binding site of β-tubulinYevhen Kustovskiy, Pavel Karpov, Yaroslav Blume, et al.Journal of Computer-Aided Molecular Design|November 3, 2019
Focused Library Generator: case of Mdmx inhibitorsZhonghua Xia, Pavel Karpov, Grzegorz Popowicz, et al.Nature Communications|November 5, 2020
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesisIgor V Tetko, Pavel Karpov, Ruud Van Deursen, et al.Molecular Informatics|December 1, 2018
A Survey of Multi-task Learning Methods in ChemoinformaticsSergey Sosnin, Mariia Vashurina, Michael Withnall, et al.Cell Biology International|June 5, 2023
In silico induced effect of N-ε-lysine acetylation on microtubule stability and subsequent interaction of microtubule-associated proteinsAlexey Rayevsky, Elijah Bulgakov, Mohsen Sharifi, et al.Antibiotics (Basel, Switzerland)|December 1, 2020
Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital CalculationsShohei Yamamoto, Ryosuke Saito, Shunya Nakamura, et al.Frontiers in Pharmacology|October 23, 2025
Computational and experimental identification of putative αTAT1 modulators: implications for nervous system functionOksana Rybachuk, Alexey Rayevsky, Mariia Styhylias, et al.Bioorganic Chemistry|June 13, 2021
Anti-MRSA drug discovery by ligand-based virtual screening and biological evaluationXu Lian, Zhonghua Xia, Xueyao Li, et al.Molecular Informatics|November 15, 2023
Integrated workflow for the identification of new GABAA R positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Enamine's stock chemical spaceMaksym Platonov, Oleksandr Maximyuk, Alexey Rayevsky, et al.Pageof 2