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Journal of Chemical Information and Modeling|September 26, 2022
Molecular Screening and Toxicity Estimation of 260,000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine LearningThanh T Lai, David Kuntz, Angela K WilsonJournal of Chemical Information and Modeling|September 26, 2022
CLADE 2.0: Evolution-Driven Cluster Learning-Assisted Directed EvolutionYuchi Qiu, Guo-Wei WeiJournal of Chemical Information and Modeling|March 12, 2021
Quantitative Kinetic Model of CO2 Absorption in Aqueous Tertiary Amine SolventsXavier Rozanska, Erich Wimmer, Frédérick de MeyerJournal of Chemical Information and Modeling|March 15, 2021
SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep LearningXinhao Li, Denis FourchesJournal of Chemical Information and Modeling|March 5, 2021
ZINC Express: A Virtual Assistant for Purchasing Compounds Annotated in the ZINC DatabaseTesia M Bobrowski, Daniel R Korn, Eugene N Muratov, et al.Journal of Chemical Information and Modeling|March 8, 2021
Bayesian Particle Instance Segmentation for Electron Microscopy Image QuantificationBatuhan Yildirim, Jacqueline M ColeJournal of Chemical Information and Modeling|February 22, 2021
Inhibition Mechanism of Antimalarial Drugs Targeting the Cytochrome bc1 ComplexLuise Jacobsen, Peter Husen, Ilia A Solov'yovJournal of Chemical Information and Modeling|February 22, 2021
Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in WaterEvgeny Moerman, David Furman, David J WalesJournal of Chemical Information and Modeling|February 24, 2021
Rationalizing PROTAC-Mediated Ternary Complex Formation Using RosettaNan Bai, Sven A Miller, Grigorii V Andrianov, et al.Journal of Chemical Information and Modeling|February 8, 2021
First-Principles Calculation of Photoelectric Property in Upconversion Materials through In3+ DopingYuemei Li, Rui Wang, Yongmei Li, et al.Pageof 909