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The Journal of Chemical Information and Modeling is a peer-reviewed scientific journal published by the American Chemical Society. It was established in 1961 as the Journal of Chemical Documentation, renamed in 1975 to Journal of Chemical Information and Computer Sciences, and obtained its current name in 2005. The journal covers the fields of computational chemistry and chemical informatics. The editor-in-chief is Kenneth M. Merz Jr. (Michigan State University). The journal supports Open Science approaches. Source: Wikipedia (en)
Editions published in Journal of Chemical Information and Modeling 200
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Targeting Self-Binding Peptides as a Novel Strategy To Regulate Protein Activity and Function: A Case Study on the Proto-oncogene Tyrosine Protein Kinase c-Src
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Index-Based Searching of Interaction Patterns in Large Collections of Protein-Ligand Interfaces
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Allosteric Autoinhibition Pathway in Transcription Factor ERG: Dynamics Network and Mutant Experimental Evaluations.
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Tyrosine Regulates β-Sheet Structure Formation in Amyloid-β42: A New Clustering Algorithm for Disordered Proteins
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Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues.
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Computational Discovery and Experimental Validation of Inhibitors of the Human Intestinal Transporter OATP2B1.
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Chembench: A Publicly Accessible, Integrated Cheminformatics Portal
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Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting
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Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications
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Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations
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Ensemble-Based Virtual Screening Led to the Discovery of New Classes of Potent Tyrosinase Inhibitors
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Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor
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Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples
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Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen Binding Affinities
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Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions.
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Understanding the Roles of the "Two QSARs".
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SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles.
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CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma
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Local Protein Structure Refinement via Molecular Dynamics Simulations with locPREFMD.
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Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the UNRES Force Field
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Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis
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A virtual screen discovers novel, fragment-sized inhibitors of Mycobacterium tuberculosis InhA
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PENG: a neural gas-based approach for pharmacophore elucidation. method design, validation, and virtual screening for novel ligands of LTA4H
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CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge
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Molecular Dynamics Simulations and Structural Analysis of Giardia duodenalis 14-3-3 Protein-Protein Interactions
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Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications
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ZINC 15--Ligand Discovery for Everyone
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Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets
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Molecular Dynamics Simulations and Structural Network Analysis of c-Abl and c-Src Kinase Core Proteins: Capturing Allosteric Mechanisms and Communication Pathways from Residue Centrality.
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The impact of side-chain packing on protein docking refinement
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Prediction of Protein Structure by Template-Based Modeling Combined with the UNRES Force Field.
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Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP.
Subject - wd:Q3007982