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Journal of Chemical Information and Modeling|January 18, 2022
Discovery of New Estrogen-Related Receptor α Agonists via a Combination Strategy Based on Shape Screening and Ensemble DockingDongping Li, Kexin Jiang, Dan Teng, et al.Journal of Chemical Information and Modeling|January 14, 2022
PoreMatMod.jl: Julia Package for in Silico Postsynthetic Modification of Crystal Structure ModelsE Adrian Henle, Nickolas Gantzler, Praveen K Thallapally, et al.Journal of Chemical Information and Modeling|December 27, 2021
DeepNCI: DFT Noncovalent Interaction Correction with Transferable Multimodal Three-Dimensional Convolutional Neural NetworksWenze Li, Donghan Wang, Zirui Yang, et al.Journal of Chemical Information and Modeling|December 28, 2021
Atomic Polarizabilities for Interactive Dipole Induction ModelsJacob M Litman, Chengwen Liu, Pengyu RenJournal of Chemical Information and Modeling|December 30, 2021
Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic SimulationsMaryam Ghasemitarei, Angela Privat-Maldonado, Maksudbek Yusupov, et al.Journal of Chemical Information and Modeling|March 24, 2021
MSA-Regularized Protein Sequence Transformer toward Predicting Genome-Wide Chemical-Protein Interactions: Application to GPCRome DeorphanizationTian Cai, Hansaim Lim, Kyra Alyssa Abbu, et al.Journal of Chemical Information and Modeling|November 9, 2021
Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential MethodMingyuan Xu, Tong Zhu, John Z H ZhangJournal of Chemical Information and Modeling|November 9, 2021
Efficient Discovery of Visible Light-Activated Azoarene Photoswitches with Long Half-Lives Using Active SearchFatemah Mukadum, Quan Nguyen, Daniel M Adrion, et al.Journal of Chemical Information and Modeling|November 19, 2021
Exploration of SARS-CoV-2 3CLpro Inhibitors by Virtual Screening Methods, FRET Detection, and CPE AssayJun Zhao, Qinhai Ma, Baoyue Zhang, et al.Journal of Chemical Information and Modeling|November 22, 2021
N501Y and K417N Mutations in the Spike Protein of SARS-CoV-2 Alter the Interactions with Both hACE2 and Human-Derived Antibody: A Free Energy of Perturbation Retrospective StudyFilip FratevPageof 909