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Journal of Chemical Information and Modeling|January 17, 2025
NesT-NABind: a Nested Transformer for Nucleic Acid-Binding Site Prediction on Protein SurfaceXinyue Ma, Fenglei Li, Qianyu Chen, et al.Journal of Chemical Information and Modeling|January 17, 2025
Permeability Benchmarking: Guidelines for Comparing in Silico, in Vitro, and in Vivo MeasurementsChristian Jorgensen, Raleigh M Linville, Ian Galea, et al.Journal of Chemical Information and Modeling|January 17, 2025
Normalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual ScreeningSong Xia, Yaowen Gu, Yingkai ZhangJournal of Chemical Information and Modeling|January 20, 2025
An Intelligent Prediction Model for the Synthesis Conditions of Metal-Organic Frameworks Utilizing Artificial Neural Networks Enhanced by Genetic Algorithm OptimizationGuangying Jin, Wei Ran, Manyue Zhang, et al.Journal of Chemical Information and Modeling|January 13, 2025
PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound TransformationsKairi Furui, Takafumi Shimizu, Yutaka Akiyama, et al.Journal of Chemical Information and Modeling|January 14, 2025
HIV OctaScanner: A Machine Learning Approach to Unveil Proteolytic Cleavage Dynamics in HIV-1 Protease SubstratesKashif Iqbal Sahibzada, Shumaila Shahid, Mohsina Akhter, et al.Journal of Chemical Information and Modeling|January 17, 2025
Applications of Machine Learning Approaches for the Discovery of SARS-CoV-2 PLpro InhibitorsSourav Pal, Kellie D Nance, Dirgha Raj Joshi, et al.Journal of Chemical Information and Modeling|January 17, 2025
Computational Insights into Membrane Disruption by Cell-Penetrating PeptidesEric Catalina-Hernandez, Marcel Aguilella-Arzo, Alex Peralvarez-Marin, et al.Journal of Chemical Information and Modeling|January 3, 2025
Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum ChemistryPaige E Bowling, Dustin R Broderick, John M HerbertJournal of Chemical Information and Modeling|January 8, 2025
Split Membrane: A New Model to Accelerate All-Atom MD Simulation of Phospholipid BilayersMehrnoosh Khodam Hazrati, Lukáš Sukeník, Robert VáchaPageof 909