Journal of Chemical Information and Modeling出版化学信息学和分子建模的新方法和实验验证的重要应用。化学、计算机和信息研究人员为本期刊的主要关注群体，及时查看独到的研究成果、编程创新、综述、观点等，获取行业最新进展。The Journal of Chemical Information and Modeling (JCIM) publishes papers reporting new methodologies in chemical informatics and molecular modeling and its applications with experimental validation. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer simulation using molecular dynamics and free energy methods, machine learning on chemical and biological data, combined quantum mechanical/molecular mechanical (QM/MM) multi-scale simulations, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. JCIM will not consider straightforward applications of molecular docking methods to a single target system without adequate experimental validation.Chemists, computer scientists, and information specialists look to JCIM for insightful research studies, programming innovations, reviews, perspectives, and viewpoints to keep current with advances in this integral, multidisciplinary field.As a member of this community – author, reader, or reviewer -- you’ll stay abreast of advances and applications in molecular modeling, developments in multi-scale modeling, use of mathematical theory and computer science techniques in chemical problems, substructure search systems, pattern recognition, and clustering, analysis of chemical and physical data, database search systems, graphics, and natural language interfaces, bibliometric and citation analysis, and synthesis design, and reaction databases.
《化学信息与建模杂志》发表报告化学信息学和分子建模领域新方法和/或重要应用的论文。具体主题包括化学数据库的表示和基于计算机的搜索、分子建模、新材料、催化剂或配体的计算机辅助分子设计、化学软件的新计算方法或有效算法的开发以及生物制药化学，包括生物活性分析和与药物发现相关的其他问题。和信息专家期待着这个月刊的有见地的研究，编程创新，软件评论，以保持当前的进展，在这个完整的，多学科的领域。作为一个订户，你会保持最新的数据库搜索系统，使用图论在化学问题，子结构搜索系统，模式识别和聚类、化学和物理数据分析、分子建模、图形和自然语言界面、文献计量和引文分析以及合成设计和反应数据库。
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00725
AGL-Score: Algebraic Graph Learning Score for Protein-Ligand Binding Scoring, Ranking, Docking, and Screening
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00334
Prediction of CYP450 Enzyme-Substrate Selectivity Based on the Network-Based Label Space Division Method
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00749
Identifying Structure-Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00803
Graph Convolutional Neural Networks for Predicting Drug-Target Interactions
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00628
PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00269
Imputation of Assay Bioactivity Data Using Deep Learning
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00768
AUTOSURF: A Freely Available Program To Construct Potential Energy Surfaces
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00784
Mechanisms Underlying Allosteric Molecular Switches of Metabotropic Glutamate Receptor 5
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00924
Machine Learning Prediction of H Adsorption Energies on Ag Alloys
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00657
FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00376
DAKB-GPCRs: An Integrated Computational Platform for Drug Abuse Related GPCRs
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00623
Interpretation of QSAR Models by Coloring Atoms According to Changes in Predicted Activity: How Robust Is It?
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00825
A Distance-Based Boolean Applicability Domain for Classification of High Throughput Screening Data
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00499
Random Forest Refinement of Pairwise Potentials for Protein-Ligand Decoy Detection
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00356
How Can Interleukin-1 Receptor Antagonist Modulate Distinct Cell Death Pathways?
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00565
Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00179
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00371
Deep Transferable Compound Representation across Domains and Tasks for Low Data Drug Discovery
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00626
Using Membrane Partitioning Simulations To Predict Permeability of Forty-Nine Drug-Like Molecules
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00744
Machine Learning Guided Atom Mapping of Metabolic Reactions
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00434
A Multiscale Model for the Self-Assembly of Coat Proteins in Bacteriophage MS2
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00514
Rational Use of Heterogeneous Data in Quantitative Structure-Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00617
Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00857
A New Class of Superhalogen Based Anion Receptor in Li-Ion Battery Electrolytes
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00035
Energetic Fingerprinting of Ligand Binding to Paralogous Proteins: The Case of the Apoptotic Pathway
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00765
Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00851
Chemical Insight on Decreased Sensitivity of CL-20/TNT Cocrystal Revealed by ReaxFF MD Simulations
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00952
Isomerization and Decomposition of 2-Methylfuran with External Forces
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00352
Validation of the Generalized Force Fields GAFF, CGenFF, OPLS-AA, and PRODRGFF by Testing Against Experimental Osmotic Coefficient Data for Small Drug-Like Molecules
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00552
Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3′-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00276
Development of New Methods Needs Proper Evaluation - Benchmarking Sets for Machine Learning Experiments for Class A GPCRs
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00689
Effects of Single Nucleotide Polymorphisms on the Binding of Afatinib to EGFR: A Potential Patient Stratification Factor Revealed by Modeling Studies
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00491
Influence of the Structural Accuracy of Homology Models on Their Applicability to Docking-Based Virtual Screening: The β2 Adrenergic Receptor as a Case Study
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00380
Molecular Dynamics Simulations of Substrate Release from Trypanosoma cruzi UDP-Galactopyranose Mutase
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00675
Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening
来源期刊：Journal of Chemical Information and ModelingDOI：10.1021/acs.jcim.8b00779
Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00523
How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00132
Computational Prediction of a New ADMET Endpoint for Small Molecules: Anticommensal Effect on Human Gut Microbiota
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00600
EncoderMap(II): Visualizing Important Molecular Motions with Improved Generation of Protein Conformations
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00675
Fantastic Liquids and Where To Find Them: Optimizations of Discrete Chemical Space
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00087
Theoretical Investigation of the Structural Characteristics in the Active State of Akt1 Kinase
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00506
Molecular Mechanism Regarding Allosteric Modulation of Ligand Binding and the Impact of Mutations on Dimerization for CCR5 Homodimer
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00850
Effects of Metal Ions on Aβ42 Peptide Conformations from Molecular Simulation Studies
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00098
Strong Enrichment of Aromatic and Sulfur-Containing Residues in Ligand-Protein Binding Sites
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00582
Unsupervised Classification of G-Protein Coupled Receptors and Their Conformational States Using IChem Intramolecular Interaction Patterns
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00054
Quasiclassical Correlation Functions from the Wigner Density Using the Stability Matrix
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00081
Multilabel and Missing Label Methods for Binary Quantitative Structure-Activity Relationship Models: An Application for the Prediction of Adverse Drug Reactions
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00611
Probing the Functional Topology of a pH-Dependent Triple Helix DNA Nanoswitch Family through Gaussian Accelerated MD Simulation
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.9b00133
The Necessity of d-Thr in the New Antibiotic Teixobactin: A Molecular Dynamics Study
来源期刊：Journal of chemical information and modelingDOI：10.1021/acs.jcim.8b00949
