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Journal of Chemical Information and Modeling|May 27, 2026
When Trees Guide Molecules: Multiobjective Search in de Novo Drug DesignMaksym Druchok, Andrij RovenchakJournal of Computational Chemistry|January 4, 2024
Machine learning-assisted search for novel coagulants: When machine learning can be efficient even if data availability is lowAndrij Rovenchak, Maksym DruchokBiosemiotics|February 22, 2021
On the Verge of Life: Distribution of Nucleotide Sequences in Viral RNAsMykola Husev, Andrij RovenchakAdvanced Biology|July 7, 2024
Cancer Immunotherapies Ignited by a Thorough Machine Learning-Based Selection of NeoantigensSebastian Jurczak, Maksym DruchokJournal of Computational Chemistry|February 24, 2022
Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural networkTymofii Nikolaienko, Oleksandr Gurbych, Maksym DruchokJournal of Molecular Liquids|March 11, 2022
Machine learning assessment of the binding region as a tool for more efficient computational receptor-ligand dockingMatjaž Simončič, Miha Lukšič, Maksym DruchokThe Journal of Chemical Physics|July 12, 2012
Explicit water molecular dynamics study of the mobility of halide ions in presence of ionene oligocationsMaksym Druchok, Miha Lukšič, Vojko VlachyPhysical Chemistry Chemical Physics : PCCP|January 11, 2012
Isothermal titration calorimetry and molecular dynamics study of ion-selectivity in mixtures of hydrophobic polyelectrolytes with sodium halides in waterMiha Lukšič, Matjaž Bončina, Vojko Vlachy, et al.Journal of Computational Chemistry|February 14, 2021
Toward efficient generation, correction, and properties control of unique drug-like structuresMaksym Druchok, Dzvenymyra Yarish, Oleksandr Gurbych, et al.Computational Biology and Chemistry|June 30, 2021
Ensembling machine learning models to boost molecular affinity predictionMaksym Druchok, Dzvenymyra Yarish, Sofiya Garkot, et al.Pageof 2