Journal of Chemical Information and Modeling

Titel Veröffentlichungsdatum Sprache Zitate
Calcium-Driven In Silico Inactivation of a Human Olfactory Receptor2024/03/25English
Issue Publication Information2024/03/25English
Issue Editorial Masthead2024/03/25English
ProInterVal: Validation of Protein–Protein Interfaces through Learned Interface Representations2024/03/25English
Sequential Contrastive and Deep Learning Models to Identify Selective Butyrylcholinesterase Inhibitors2024/03/27English
Binding Sites of Bicarbonate in Phosphoenolpyruvate Carboxylase2024/03/27English
DeepKa Web Server: High-Throughput Protein pKa Prediction2024/03/26English
From NMR to AI: Designing a Novel Chemical Representation to Enhance Machine Learning Predictions of Physicochemical Properties2024/03/26English
Hysteresis Elimination for an Anisotropic Liquid-Crystal Model via Molecule Design and Replica-Exchange Optimization2024/03/25English
Evaluation of Open-Source Large Language Models for Metal–Organic Frameworks Research2024/03/26English
Gaussian Process Regression-Based Near-Infrared d-Luciferin Analogue Design Using Mutation-Controlled Graph-Based Genetic Algorithm2024/02/16English
Correction to “Machine Learning of Partial Charges Derived From High-Quality Quantum-Mechanical Calculations”2023/03/20English
Correction to “Exposing the Limitations of Molecular Machine Learning with Activity Cliffs”2023/03/30English
Microscopic Understanding of the Conformational Stability of the Aggregated Nonamyloid β Components of α-Synuclein2023/03/03English
Addition to “Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation”2024/01/23English
Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold22024/01/22English
Is Metal Stabilization of the Leaving Group Required or Can Lysine Facilitate Phosphodiester Bond Cleavage in Nucleic Acids? A Computational Study of EndoV2024/01/22English
Mechanism of Ligand Binding to Theophylline RNA Aptamer2024/01/16English
Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 32024/01/26English
ACPScanner: Prediction of Anticancer Peptides by Integrated Machine Learning Methodologies2024/01/26English
Multiscale In Silico Study of the Mechanism of Activation of the RtcB Ligase by the PTP1B Phosphatase2024/01/29English
TM-search: An Efficient and Effective Tool for Protein Structure Database Search2024/01/25English
Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials Discovery2024/01/25English
Classifying Protein–Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches2024/01/25English
Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams2024/01/25English
Correction to “Combining QM/MM Calculations with Classical Mining Minima to Predict Protein–Ligand Binding Free Energy”2024/01/16English
AIRI: Predicting Retention Indices and Their Uncertainties Using Artificial Intelligence2024/01/17English
GRELinker: A Graph-Based Generative Model for Molecular Linker Design with Reinforcement and Curriculum Learning2024/01/19English
Self-Association of ACE-2 with Different RBD Amounts: A Dynamic Simulation Perspective on SARS-CoV-2 Infection2023/06/29English
CKineticsDB─An Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis2023/07/12English