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Journal of Chemical Information and Modeling|December 19, 2023
BigBind: Learning from Nonstructural Data for Structure-Based Virtual ScreeningMichael Brocidiacono, Paul Francoeur, Rishal Aggarwal, et al.Journal of Chemical Information and Modeling|July 26, 2011
Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data setsJui-Hua Hsieh, Shuangye Yin, Shubin Liu, et al.Journal of Medicinal Chemistry|August 17, 1999
Synthesis, evaluation, and comparative molecular field analysis of 1-phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine H(1) receptorsE C Bucholtz, R L Brown, A Tropsha, et al.Science Progress|January 22, 2025
On the importance of data curation for knowledge mining in antiviral researchHolli-Joi Martin, Cleber C Melo-Filho, Alexey V Zakharov, et al.Bioinformatics (Oxford, England)|February 21, 2019
Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptidesSherif Farag, Rachel M Bleich, Elizabeth A Shank, et al.Environmental Health Perspectives|August 13, 2009
A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodentsHao Zhu, Lin Ye, Ann Richard, et al.Journal of Chemical Information and Modeling|October 25, 2011
Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screeningJui-Hua Hsieh, Shuangye Yin, Xiang S Wang, et al.Glycobiology|June 5, 2024
Modeling interactions between Heparan sulfate and proteins based on the Heparan sulfate microarray analysisCleber C Melo-Filho, Guowei Su, Kevin Liu, et al.Chemical Research in Toxicology|December 18, 2009
Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different speciesDenis Fourches, Julie C Barnes, Nicola C Day, et al.Journal of Chemical Information and Modeling|February 16, 2019
Quantitative Structure-Price Relationship (QS$R) Modeling and the Development of Economically Feasible Drug Discovery ProjectsMichael Fernandez, Fuqiang Ban, Godwin Woo, et al.Pageof 33,890