JOURNAL OF CHEMICAL INFORMATION AND MODELING

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JOURNAL OF CHEMICAL INFORMATION AND MODELING Journal

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Molecular Determinants of Receptor-Specific Membrane Interactions in EphA1 and EphA2 from Coarse-Grained Simulations 2026
Mapping the Interactions Among Class IIa Histone Deacetylases and Myocyte Enhancer Factor 2s. 65:6249-6260. 2025
Simulation-Guided Molecular Modeling of Nisin and Lipid II Assembly and Membrane Pore Formation. 64:7977-7986. 2024
Insights into the DNA and RNA Interactions of Human Topoisomerase III Beta Using Molecular Dynamics Simulations. 64:6062-6071. 2024
Design, Synthesis, and Biological Evaluation of Chroman Derivatives as PD-1/PD-L1 Antagonists. 64:4877-4896. 2024
Molecular Modeling and Simulation of the Peptidoglycan Layer of Gram-Positive Bacteria Staphylococcus aureus. 62:4955-4962. 2022
A 5′-Flanking C/G Pair at the Core Region Enhances the Recognition and Binding of Kaiso to Methylated DNA. 63:2095-2103. 2022
3D-QSAR Modeling and Synthesis of New Fusidic Acid Derivatives as Antiplasmodial Agents. 58:1553-1560. 2018
A Possible Mechanism for Redox Control of Human Neuroglobin Activity. 54:1997-2003. 2014
Conditional probabilistic analysis for prediction of the activity landscape and relative compound activities. 53:2613-2625. 2013
Rapid scanning structure-activity relationships in combinatorial data sets: Identification of activity switches. 53:1475-1485. 2013
Multitarget structure-activity relationships characterized by activity-difference maps and consensus similarity measure. 51:2427-2439. 2011
Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries Small Molecule Repository. 49:1010-1024. 2009
Characterization of activity landscapes using 2D and 3D similarity methods: Consensus activity cliffs. 49:477-491. 2009
Explicit Diversity Index (EDI):: A novel measure for assessing the diversity of compound databases. 46:1898-1904. 2006

category

CHEMISTRY, MEDICINAL Category
CHEMISTRY, MULTIDISCIPLINARY Category
COMPUTER SCIENCE, INFORMATION SYSTEMS Category
COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Category

International Standard Serial Number (ISSN)

1549-9596

Electronic International Standard Serial Number (EISSN)

1549-960X