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Journal of Chemical Information and Modeling|December 23, 2021
Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction ApplicationsEsther Heid, Jiannan Liu, Andrea Aude, et al.Journal of Chemical Information and Modeling|December 23, 2021
A Differentiable Neural-Network Force Field for Ionic LiquidsHadrián Montes-Campos, Jesús Carrete, Sebastian Bichelmaier, et al.Journal of Chemical Information and Modeling|August 6, 2019
Molecular Energetics of Doxorubicin Pumping by Human P-GlycoproteinLijie Wang, Lin Zhang, Fufeng Liu, et al.Journal of Chemical Information and Modeling|January 17, 2022
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield NetworksPhilipp Seidl, Philipp Renz, Natalia Dyubankova, et al.Journal of Chemical Information and Modeling|February 16, 2021
Recent Force Field Strategies for Intrinsically Disordered ProteinsJunxi Mu, Hao Liu, Jian Zhang, et al.Journal of Chemical Information and Modeling|February 17, 2021
SGTPy: A Python Code for Calculating the Interfacial Properties of Fluids Based on the Square Gradient Theory Using the SAFT-VR Mie Equation of StateAndrés Mejía, Erich A Müller, Gustavo Chaparro MaldonadoJournal of Chemical Information and Modeling|February 19, 2021
Elucidation of Structural Determinants Delineates the Residues Playing Key Roles in Differential Dynamics and Selective Inhibition of Sirt1-3Mrityunjay Singh, Mitul Srivastava, Sharad R Wakode, et al.Journal of Chemical Information and Modeling|February 4, 2021
Permutationally Invariant Deep Learning Approach to Molecular Fingerprinting with Application to Compound MixturesAndrei Buin, Hung Yi Chiang, S Andrew Gadsden, et al.Journal of Chemical Information and Modeling|February 6, 2021
Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural NetworksYashaswi Pathak, Sarvesh Mehta, U Deva PriyakumarJournal of Chemical Information and Modeling|January 26, 2021
General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore MapsBenjamin P Brown, Jeffrey Mendenhall, Alexander R Geanes, et al.Pageof 909