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Journal of Chemical Information and Modeling|November 1, 2021
SynthI: A New Open-Source Tool for Synthon-Based Library DesignYuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, et al.Molecular Informatics|November 24, 2018
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs AnalysisTimur Gimadiev, Timur Madzhidov, Igor Tetko, et al.The Journal of Physical Chemistry. B|December 16, 2025
Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous PiperazineKyrylo Klimenko, Rui Afonso, Paolo Stringari, et al.Environmental Science & Technology|November 5, 2021
Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 AbsorptionAlexey A Orlov, Daryna Yu Demenko, Charles Bignaud, et al.Molecular Informatics|December 27, 2023
Kinetic solubility: Experimental and machine-learning modeling perspectivesShamkhal Baybekov, Pierre Llompart, Gilles Marcou, et al.Journal of Chemical Information and Modeling|September 23, 2021
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning ApproachDmitry V Zankov, Mariia Matveieva, Aleksandra V Nikonenko, et al.Journal of Chemical Information and Modeling|March 4, 2008
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformisHao Zhu, Alexander Tropsha, Denis Fourches, et al.European Journal of Medicinal Chemistry|January 28, 2019
Pros and cons of virtual screening based on public "Big Data": In silico mining for new bromodomain inhibitorsIuri Casciuc, Dragos Horvath, Anastasiia Gryniukova, et al.Drug Discovery Today|November 7, 2018
Evolution of commercially available compounds for HTSDmitriy M Volochnyuk, Sergey V Ryabukhin, Yurii S Moroz, et al.Journal of Chemical Information and Modeling|December 20, 2021
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal ChemistryYuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, et al.Pageof 16