Journal of Chemical Information and Modeling

Title Publication Date Language Citations
APE-Gen2.0: Expanding Rapid Class I Peptide–Major Histocompatibility Complex Modeling to Post-Translational Modifications and Noncanonical Peptide Geometries2024/02/28English
Pliability in the m6A-Binding Region Extends Druggability of YTH Domains2024/02/28English
MSF-PFP: A Novel Multisource Feature Fusion Model for Protein Function Prediction2024/02/27English
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units2024/02/21English
Hybrid Machine Learning and Experimental Studies of Antiviral Potential of Ionic Liquids against P100, MS2, and Phi62024/03/07English
Transition Path Sampling Study of Engineered Enzymes That Catalyze the Morita–Baylis–Hillman Reaction: Why Is Enzyme Design so Difficult?2024/03/07English
Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery2024/03/04English
Cyclization Scaffolding for Improved Vaccine Immunogen Stability: Application to Tau Protein in Alzheimer’s Disease2024/03/01English
On Inactivation of the Coronavirus Main Protease2024/02/29English
Physics-Informed Deep Learning Approach for Reintroducing Atomic Detail in Coarse-Grained Configurations of Multiple Poly(lactic acid) Stereoisomers2024/03/01English
Epitope Identification of an mGlu5 Receptor Nanobody Using Physics-Based Molecular Modeling and Deep Learning Techniques2024/02/29English
ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery2024/02/28English
Machine Learning for Sequence and Structure-Based Protein–Ligand Interaction Prediction2024/02/22English
Storing Images in DNA via base128 Encoding2024/02/22English
MonteCat: A Basin-Hopping-Inspired Catalyst Descriptor Search Algorithm for Machine Learning Models2024/02/22English
Addition to “Force Field Parameterization of Actinyl Molecular Cations Using the 12-6-4 Model”2024/04/05English
Deconvolution and Analysis of the 1H NMR Spectra of Crude Reaction Mixtures2024/04/04English
Hodge Decomposition of Single-Cell RNA Velocity2024/04/04English
ALDELE: All-Purpose Deep Learning Toolkits for Predicting the Biocatalytic Activities of Enzymes2024/04/04English
Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations2024/04/12English
Deciphering S100B Allosteric Signaling: The Role of a Peptide Target, TRTK-12, as an Ensemble Modulator2024/04/12English
Structure-Based Protein Assembly Simulations Including Various Binding Sites and Conformations2024/04/11English
PaCh (Packed Chemicals): Computationally Effective Binary Format for Chemical Structure Encoding2024/03/30English
pyCOFBuilder: A Python Package for Automated Creation of Covalent Organic Framework Models Based on the Reticular Approach2024/03/30English
Helical Content Correlations and Hydration Structures of the Folding Ensemble of the B Domain of Protein A2024/04/03English
Study of Correlated Motions to Detect the Conformational Transitions of the Intrinsically Disordered Sheep Prion Peptide2024/04/03English
High Charge Density in Peptide Dendrimers is Required to Destabilize Membranes: Insights into Endosome Evasion2024/04/08English
ESPDHot: An Effective Machine Learning-Based Approach for Predicting Protein–DNA Interaction Hotspots2024/04/08English
DeepP450: Predicting Human P450 Activities of Small Molecules by Integrating Pretrained Protein Language Model and Molecular Representation2024/04/08English
Issue Editorial Masthead2024/04/08English