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Journal of Chemical Information and Modeling|February 22, 2022
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language ModelsMichael Moret, Francesca Grisoni, Paul Katzberger, et al.Journal of Chemical Information and Modeling|February 7, 2022
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule GenerationSeung-Gu Kang, Joseph A Morrone, Jeffrey K Weber, et al.Journal of Chemical Information and Modeling|February 7, 2022
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid ModelsOwen C Madin, Simon Boothroyd, Richard A Messerly, et al.Journal of Chemical Information and Modeling|February 7, 2022
Delta Chem: A New Geometric Approach of Porosity for Symmetric Porous MaterialsJorge L Castro Angamarca, Raúl Manzanilla Morillo, Thibault TerencioJournal of Chemical Information and Modeling|February 7, 2022
Structural Characteristics of Glycocins: Unraveling the Role of S-Linked Carbohydrates and Other Structural ElementsBianca Villavicencio, Rodrigo Ligabue-Braun, Hugo VerliJournal of Chemical Information and Modeling|February 17, 2022
Discovery of Anticancer Hybrid Molecules by Supervised Machine Learning Models and in Vitro Validation in Drug Resistant Chronic Myeloid Leukemia CellsAnu R Melge, Shraddha Parate, Keechilat Pavithran, et al.Journal of Chemical Information and Modeling|February 1, 2022
Yuel: Improving the Generalizability of Structure-Free Compound-Protein Interaction PredictionJian Wang, Nikolay V DokholyanJournal of Chemical Information and Modeling|February 1, 2022
Discovery of Small-Molecule VapC1 Nuclease Inhibitors by Virtual Screening and Scaffold Hopping from an Atomic Structure Revealing Protein-Protein Interactions with a Native VapB1 InhibitorHongmao Sun, Nathan P Coussens, Carina Danchik, et al.Journal of Chemical Information and Modeling|October 11, 2021
Navigating Chemical Space by Interfacing Generative Artificial Intelligence and Molecular DockingZiqiao Xu, Orrette R Wauchope, Aaron T FrankJournal of Chemical Information and Modeling|October 20, 2021
Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro StudySouvik Banerjee, Shalini Yadav, Sourav Banerjee, et al.Pageof 909