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QSAR Model Reporting Formats. Examples of R code: feature selection and regression analysis. Figure S1: Data distribution of logBCF, BP, MP and logVP. Figures S2–S5: Relationship between model...
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Chemical structures, RMSD values, docking scores, additional tables and figures, and methodological details (PDF) Additional information concerning the starting data set, EPA-ARDB.csv...
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Dataset for journal article "Comparing the performance and coverage of selected in silico (liver) metabolism tools relative to reported studies in the literature to inform analogue selection in...
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Dataset for "Nicolas Chantel I., Linakis Matthew W., Minto Melyssa S., Mansouri Kamel, Clewell Rebecca A., Yoon Miyoung, Wambaugh John F., Patlewicz Grace, McMullen Patrick D., Andersen Melvin E.,...
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A diverse data set of 1667 chemicals with AR experimental activity were provided by the U.S. EPA from the oxicity Forecaster (ToxCast) program which generates data using in vitro high-throughput...
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Data for "Boyce Matthew, Favela Kristin A., Bonzo Jessica A., Chao Alex, Lizarraga Lucina E., Moody Laura R., Owens Elizabeth O., Patlewicz Grace, Shah Imran, Sobus Jon R., Thomas Russell S.,...
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The data used in this analysis was obtained from published literature and available through the high-throughput toxicokinetic (HTTK) R package. The dataset consists of 1486 chemicals that span a...
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Characterization of 100 chemicals for electrophillic potential using Hard and Soft Acid and Bases theory. The chemicals were ranked for electrophillic potential and a group of chemicals within a...
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