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Journal of Chemical Information and Modeling|October 31, 2019
AntiBac-Pred: A Web Application for Predicting Antibacterial Activity of Chemical CompoundsPavel V Pogodin, Alexey A Lagunin, Anastasia V Rudik, et al.Journal of Chemical Information and Modeling|April 2, 2020
Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics SimulationsHugo Guterres, Wonpil ImJournal of Chemical Information and Modeling|April 3, 2020
Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand SpecificityLaust Moesgaard, Peter Reinholdt, Daniel Wüstner, et al.Journal of Chemical Information and Modeling|August 29, 2020
PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa CalculationsPedro B P S Reis, Diogo Vila-Viçosa, Walter Rocchia, et al.Journal of Chemical Information and Modeling|April 4, 2020
AMPL: A Data-Driven Modeling Pipeline for Drug DiscoveryAmanda J Minnich, Kevin McLoughlin, Margaret Tse, et al.Journal of Chemical Information and Modeling|April 4, 2020
Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property PredictionGabriele Scalia, Colin A Grambow, Barbara Pernici, et al.Journal of Chemical Information and Modeling|April 7, 2020
Neural Message Passing for NMR Chemical Shift PredictionYoungchun Kwon, Dongseon Lee, Youn-Suk Choi, et al.Journal of Chemical Information and Modeling|April 7, 2020
On the Thermal Stability of O6-Methylguanine-DNA Methyltransferase from Archaeon Pyrococcus kodakaraensis by Molecular Dynamics SimulationsErick López-Chávez, Gerardo Pérez-Hernández, Felipe Aparicio, et al.Journal of Chemical Information and Modeling|April 7, 2020
BIreactive: A Machine-Learning Model to Estimate Covalent Warhead ReactivityFerruccio Palazzesi, Markus R Hermann, Marc A Grundl, et al.Journal of Chemical Information and Modeling|March 26, 2020
Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug DesignPeter R Curran, Chris J Radoux, Mihaela D Smilova, et al.Pageof 909