Journal of Chemical Information and Modeling

Title Publication Date Language Citations
Modeling Zinc Complexes Using Neural Networks2024/04/08English
Applications of Free-Energy Calculations to Biomolecular Processes. A Collection2024/04/08English
Editorial: Machine Learning in Bio-cheminformatics2024/04/08English
Unraveling the Ligand-Binding Sites of CYP3A4 by Molecular Dynamics Simulations with Solvent Probes2024/04/09English
Using Three-Dimensional Information to Predict and Interpret the Facial Selectivities of Nucleophilic Additions to Cyclic Ketones2024/04/09English
MolProphet: A One-Stop, General Purpose, and AI-Based Platform for the Early Stages of Drug Discovery2024/04/02English
Can Protein Structure Prediction Methods Capture Alternative Conformations of Membrane Transporters?2024/04/02English
Predicting Elimination of Small-Molecule Drug Half-Life in Pharmacokinetics Using Ensemble and Consensus Machine Learning Methods2024/04/02English
Computational Insights into the Conformational Dynamics of HIV-1 Vpr in a Lipid Bilayer for Ion Channel Modeling2024/04/10English
Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation2024/04/10English
Issue Publication Information2024/04/08English
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis2024/04/11English
Why Does the E1219V Mutation Expand T-Rich PAM Recognition in Cas9 from Streptococcus pyogenes?2024/04/11English
HydraProt: A New Deep Learning Tool for Fast and Accurate Prediction of Water Molecule Positions for Protein Structures2024/03/29English
Issue Publication Information2023/12/11English
Alternatives for Epoxides in Graphene Oxide2023/12/14English
AAp-MSMD: Amino Acid Preference Mapping on Protein–Protein Interaction Surfaces Using Mixed-Solvent Molecular Dynamics2023/12/12English
Artificial Intelligence Agents for Materials Sciences2023/12/12English
Conformational Selectivity of ITK Inhibitors: Insights from Molecular Dynamics Simulations2023/12/09English
Modeling Reactions from Chemical Theories to Machine Learning2023/12/11English
Issue Editorial Masthead2023/12/11English
MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis–Trans Isomeric Structures2023/12/15English
Least Absolute Shrinkage and Selection Operator-Based Prediction of the Binding Constant of p-Sulfonatocalix[6]/[8]arenes with Alkaloids2024/01/02English
Discovery of Nanomolar Inhibitors for Human Dihydroorotate Dehydrogenase Using Structure-Based Drug Discovery Methods2024/01/04English
Searching for Structure: Characterizing the Protein Conformational Landscape with Clustering-Based Algorithms2024/01/04English
Transformer-Based Representation of Organic Molecules for Potential Modeling of Physicochemical Properties2023/12/07English
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation2024/01/03English
Exploring the Fatty Acid Binding Pocket in the SARS-CoV-2 Spike Protein – Confirmed and Potential Ligands2023/11/22English
GGNpTCR: A Generative Graph Structure Neural Network for Predicting Immunogenic Peptides for T-cell Immune Response2023/11/22English
Binding of Per- and Polyfluoroalkyl Substances (PFAS) to the PPARγ/RXRα–DNA Complex2023/11/22English