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Journal of Chemical Information and Modeling|June 20, 2020
Impact of A2V Mutation and Histidine Tautomerism on Aβ42 Monomer Structures from Atomistic SimulationsHao Li, Yeonsig Nam, Abbas Salimi, et al.Journal of Chemical Information and Modeling|August 10, 2021
Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and FunctionHimansu S Biswal, Akshay Kumar Sahu, Antonio Frontera, et al.Journal of Chemical Information and Modeling|August 13, 2021
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance DecompositionLuis Cesar de Azevedo, Gabriel A Pinheiro, Marcos G Quiles, et al.Journal of Chemical Information and Modeling|August 13, 2021
Materials Precursor Score: Modeling Chemists' Intuition for the Synthetic Accessibility of Porous Organic Cage PrecursorsSteven Bennett, Filip T Szczypiński, Lukas Turcani, et al.Journal of Chemical Information and Modeling|August 3, 2021
Clustering of Synthetic Routes Using Tree Edit DistanceSamuel Genheden, Ola Engkvist, Esben BjerrumJournal of Chemical Information and Modeling|August 9, 2021
F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in MetabolismDaniel Becker, Prasad V Bharatam, Holger GohlkeJournal of Chemical Information and Modeling|May 27, 2020
Machine Learning Algorithm Identifies an Antibiotic Vocabulary for Permeating Gram-Negative BacteriaRachael A Mansbach, Inga V Leus, Jitender Mehla, et al.Journal of Chemical Information and Modeling|August 30, 2021
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library DesignVendy Fialková, Jiaxi Zhao, Kostas Papadopoulos, et al.Journal of Chemical Information and Modeling|September 1, 2021
Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained on Docked PosesFergus Boyles, Charlotte M Deane, Garrett M MorrisJournal of Chemical Information and Modeling|September 2, 2021
Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational SimulationsSantiago Movilla, Sergio Martí, Maite Roca, et al.Pageof 909