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Physical Chemistry Chemical Physics : PCCP|November 13, 2020
DRACON: disconnected graph neural network for atom mapping in chemical reactionsFilipp Nikitin, Olexandr Isayev, Vadim StrijovScience Advances|July 28, 2018
Deep reinforcement learning for de novo drug designMariya Popova, Olexandr Isayev, Alexander TropshaNature Computational Science|December 22, 2025
Machine learning interatomic potentials at the centennial crossroads of quantum mechanicsBhupalee Kalita, Hatice Gokcan, Olexandr IsayevJournal of Computational Chemistry|March 7, 2007
Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?Olexandr Isayev, Leonid Gorb, Jerzy LeszczynskiRegenerative Medicine|March 2, 2016
Atlas Regeneration, IncEugene Makarev, Olexandr Isayev, Anthony AtalaJournal of Chemical Information and Modeling|July 7, 2022
Simulations of Pathogenic E1α Variants: Allostery and Impact on Pyruvate Dehydrogenase Complex-E1 Structure and FunctionHatice Gokcan, Jirair K Bedoyan, Olexandr IsayevChemical Science|October 13, 2023
The challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactionsZhen Liu, Yurii S Moroz, Olexandr IsayevScientific Data|December 20, 2017
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic moleculesJustin S Smith, Olexandr Isayev, Adrian E RoitbergACS Medicinal Chemistry Letters|November 16, 2018
Transforming Computational Drug Discovery with Machine Learning and AIJustin S Smith, Adrian E Roitberg, Olexandr IsayevMolecular Diversity|May 20, 2006
Structure-toxicity relationships of nitroaromatic compoundsOlexandr Isayev, Bakhtiyor Rasulev, Leonid Gorb, et al.Pageof 10