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Olexandr Isayev

Showing results (11-20 of 92) with videos related to

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Regenerative Medicine|March 2, 2016
Atlas Regeneration, IncEugene Makarev, Olexandr Isayev, Anthony Atala
Journal 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 Isayev
Chemical Science|May 9, 2025
AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needsDylan M Anstine, Roman Zubatyuk, Olexandr Isayev
Chemical 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 Isayev
Scientific 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 Roitberg
ACS Medicinal Chemistry Letters|November 16, 2018
Transforming Computational Drug Discovery with Machine Learning and AIJustin S Smith, Adrian E Roitberg, Olexandr Isayev
Molecular Diversity|May 20, 2006
Structure-toxicity relationships of nitroaromatic compoundsOlexandr Isayev, Bakhtiyor Rasulev, Leonid Gorb, et al.
Journal of Chemical Information and Modeling|September 3, 2025
All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric ModelsPolina Avdiunina, Shamieraah Jamal, Filipp Gusev, et al.
Journal of Chemical Information and Modeling|January 4, 2021
OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug DesignMaria Korshunova, Boris Ginsburg, Alexander Tropsha, et al.
Journal of Chemical Information and Modeling|September 16, 2022
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network PotentialsZhen Liu, Tetiana Zubatiuk, Adrian Roitberg, et al.
Pageof 10

Showing results (11-20 of 92) with videos related to

Sort By:
Pageof 10
Regenerative Medicine|March 2, 2016
Atlas Regeneration, IncEugene Makarev, Olexandr Isayev, Anthony Atala
Journal 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 Isayev
Chemical Science|May 9, 2025
AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needsDylan M Anstine, Roman Zubatyuk, Olexandr Isayev
Chemical 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 Isayev
Scientific 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 Roitberg
ACS Medicinal Chemistry Letters|November 16, 2018
Transforming Computational Drug Discovery with Machine Learning and AIJustin S Smith, Adrian E Roitberg, Olexandr Isayev
Molecular Diversity|May 20, 2006
Structure-toxicity relationships of nitroaromatic compoundsOlexandr Isayev, Bakhtiyor Rasulev, Leonid Gorb, et al.
Journal of Chemical Information and Modeling|September 3, 2025
All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric ModelsPolina Avdiunina, Shamieraah Jamal, Filipp Gusev, et al.
Journal of Chemical Information and Modeling|January 4, 2021
OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug DesignMaria Korshunova, Boris Ginsburg, Alexander Tropsha, et al.
Journal of Chemical Information and Modeling|September 16, 2022
Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network PotentialsZhen Liu, Tetiana Zubatiuk, Adrian Roitberg, et al.
Pageof 10