Journal of Chemical Information and Modeling

Title Publication Date Language Citations
Molecular Insights into the Differential Effects of Acetylation on the Aggregation of Tau Microtubule-Binding Repeats2024/03/15English
Recent Advances in Automated Structure-Based De Novo Drug Design2024/03/14English
Exploring Chemical Reaction Space with Machine Learning Models: Representation and Feature Perspective2024/03/15English
Mechanism of AGT-Mediated Repair of dG-dC Cross-Links in the Drug Resistance to Chloroethylnitrosoureas: Molecular Docking, MD Simulation, and ONIOM (QM/MM) Investigation2024/03/21English
PROTACable Is an Integrative Computational Pipeline of 3-D Modeling and Deep Learning To Automate the De Novo Design of PROTACs2024/03/20English
EKGDR: An End-to-End Knowledge Graph-Based Method for Computational Drug Repurposing2024/03/14English
Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 Mpro Inhibitors from Large Chemical Libraries2024/03/12English
Viscosities and Densities of Binary and Ternary Mixtures of Aliphatic and Polyaromatic Hydrocarbons: Pyrene +1-Methylnaphthalene + Dodecane at T = (293.15 to 343.15) K. Experiment and Modeling2024/03/19English
ELViM: Exploring Biomolecular Energy Landscapes through Multidimensional Visualization2024/03/20English
Theoretical Analysis of Selectivity Differences in Ketoreductases toward Aldehyde and Ketone Carbonyl Groups2024/03/27English
HSQC Spectra Simulation and Matching for Molecular Identification2024/03/27English
Autobench V1.0: Benchmarking Automation for Electronic Structure Calculations2024/03/27English
Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence2024/03/18English
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors2024/03/18English
Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates2024/03/18English
In Silico Prediction of Oral Acute Rodent Toxicity Using Consensus Machine Learning2024/03/18English
The Effect of Microwaves on Protein Structure: Molecular Dynamics Approach2024/03/13English
Database-Driven Identification of Structurally Similar Protein-Protein Interfaces2024/03/12English
Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction2024/03/12English
Molecular Insights into the Variability in Infection and Immune Evasion Capabilities of SARS-CoV-2 Variants: A Sequence and Structural Investigation of the RBD Domain2024/03/22English
LGGA-MPP: Local Geometry-Guided Graph Attention for Molecular Property Prediction2024/03/22English
Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network2024/03/23English
RDCanon: A Python Package for Canonicalizing the Order of Tokens in SMARTS Queries2024/03/15English
Physics-Informed Generative Model for Drug-like Molecule Conformers2024/03/15English
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein–Cyclic Peptide Complexes2024/03/14English
LinChemIn: Route Arithmetic─Operations on Digital Synthetic Routes2024/03/13English
Self-Supervised Contrastive Molecular Representation Learning with a Chemical Synthesis Knowledge Graph2024/03/14English
PMechDB: A Public Database of Elementary Polar Reaction Steps2024/03/14English
Empowering Graph Neural Networks with Block-Based Dual Adaptive Deep Adjustment for Drug Resistance-Related NcRNA Discovery2024/03/25English
Predicting the Activity of Unidentified Chemicals in Complementary Bioassays from the HRMS Data to Pinpoint Potential Endocrine Disruptors2024/03/25English