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Journal of Chemical Information and Modeling|October 25, 2023
Rational Prediction of PROTAC-Compatible Protein-Protein Interfaces by Molecular DockingGilberto P Pereira, Brian Jiménez-García, Riccardo Pellarin, et al.Journal of Chemical Information and Modeling|October 26, 2023
Accurate and Fast Prediction of Intrinsically Disordered Protein by Multiple Protein Language Models and Ensemble LearningShijie Xu, Akira OnodaJournal of Chemical Information and Modeling|October 23, 2023
Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity PredictionIssar Arab, Kristof Egghe, Kris Laukens, et al.Journal of Chemical Information and Modeling|September 29, 2023
Identification of Novel β-Tubulin Inhibitors Using a Combined In Silico/In Vitro ApproachMark James Horgan, Lukas Zell, Bianka Siewert, et al.Journal of Chemical Information and Modeling|September 27, 2023
PathTracer Comprehensively Identifies Hypoxia-Induced Dormancy Adaptations in Mycobacterium tuberculosisUshashi Banerjee, Adithya Chedere, Raksha Padaki, et al.Journal of Chemical Information and Modeling|October 3, 2023
Molecular View on the iRGD Peptide Binding Mechanism: Implications for Integrin Activity and Selectivity ProfilesVincenzo Maria D'Amore, Greta Donati, Elena Lenci, et al.Journal of Chemical Information and Modeling|September 29, 2023
AutoParams: An Automated Web-Based Tool To Generate Force Field Parameters for Molecular Dynamics SimulationsMark A Hix, Alice R WalkerJournal of Chemical Information and Modeling|September 28, 2023
De Novo Generation of Chemical Structures of Inhibitor and Activator Candidates for Therapeutic Target Proteins by a Transformer-Based Variational Autoencoder and Bayesian OptimizationYuki Matsukiyo, Chikashige Yamanaka, Yoshihiro YamanishiJournal of Chemical Information and Modeling|September 26, 2023
Translocation Processes of Pt(II)-Based Drugs through Human Breast Cancer Cell Membrane: In Silico ExperimentsEduardo R Almeida, Priscila V Z Capriles Goliatt, Hélio F Dos Santos, et al.Journal of Chemical Information and Modeling|September 22, 2023
PLPCA: Persistent Laplacian-Enhanced PCA for Microarray Data AnalysisSean Cottrell, Rui Wang, Guo-Wei WeiPageof 909