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Journal of Chemical Information and Modeling|November 8, 2023
Combined Computational-Biochemical Approach Offers an Accelerated Path to Membrane Protein SolubilizationMariah R Pierce, Jingjing Ji, Sadie X Novak, et al.Journal of Chemical Information and Modeling|October 30, 2023
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic CatalystsDmitry Zankov, Timur Madzhidov, Pavel Polishchuk, et al.Journal of Chemical Information and Modeling|October 30, 2023
In Silico Evaluation of Oligomeric Representations for Molecularly Imprinted Polymer Modeling Using a Biological TemplateWilliam Oliveira Soté, Aurélia Aparecida de Araújo Rodrigues, Moacyr Comar JuniorJournal of Chemical Information and Modeling|September 18, 2023
Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal SurfacesDaniel J Hutton, Kari E Cordes, Carine Michel, et al.Journal of Chemical Information and Modeling|August 31, 2023
DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual ScreeningHyeongwoo Kim, Kyunghoon Lee, Chansu Kim, et al.Journal of Chemical Information and Modeling|August 31, 2023
Dynamic Insights into the Self-Activation Pathway and Allosteric Regulation of the Orphan G-Protein-Coupled Receptor GPR52Zhixiang Wu, Zhongjie Han, Lianci Tao, et al.Journal of Chemical Information and Modeling|September 12, 2023
Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKitGuilherme Duarte Ramos Matos, Steven Pak, Robert C RizzoJournal of Chemical Information and Modeling|September 6, 2023
Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational ModelingSimon Axelrod, Eugene Shakhnovich, Rafael Gómez-BombarelliJournal of Chemical Information and Modeling|September 8, 2023
Effect of Spacer Length Modification of the Cationic Side Chain on the Energetics of Antimicrobial Peptide Binding to Membrane-Mimetic BilayersSuvankar Ghosh, Sunanda Chatterjee, Priyadarshi SatpatiJournal of Chemical Information and Modeling|August 28, 2023
DeepGRID: Deep Learning Using GRID Descriptors for BBB PredictionLoriano Storchi, Gabriele Cruciani, Simon CrossPageof 909