Journal of Chemical Information and Modeling

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Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models
Journal of Chemical Information and Modeling - Tập 53 Số 9 - Trang 2229-2239 - 2013
Todd M. Martin, Chris Grulke, Douglas Young, Christine L. Russom, Nina Y. Wang, Crystal R. Jackson, Mace G. Barron
Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow)
Journal of Chemical Information and Modeling - Tập 45 Số 5 - Trang 1256-1266 - 2005
Ester Papa, Fulvio Villa, Paola Gramatica
Puckering Coordinates of Monocyclic Rings by Triangular Decomposition
Journal of Chemical Information and Modeling - Tập 47 Số 3 - Trang 1031-1035 - 2007
Anthony D. Hill, Peter J. Reilly
Locating Sweet Spots for Screening Hits and Evaluating Pan-Assay Interference Filters from the Performance Analysis of Two Lead-like Libraries
Journal of Chemical Information and Modeling - Tập 53 Số 3 - Trang 534-544 - 2013
N. Yi Mok, Sara Maxe, Ruth Brenk
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models
Journal of Chemical Information and Modeling - Tập 62 Số 5 - Trang 1199-1206 - 2022
Michaël Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider
Coumarin–Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms
Journal of Chemical Information and Modeling - Tập 56 Số 4 - Trang 662-670 - 2016
Gloria Mazzone, Annia Galano, J. Raúl Alvarez–Idaboy, Nino Russo
External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean
Journal of Chemical Information and Modeling - Tập 48 Số 11 - Trang 2140-2145 - 2008
Gerrit Schüürmann, Ralf‐Uwe Ebert, Jingwen Chen, Bin Wang, Ralph Kühne
TMACC: Interpretable Correlation Descriptors for Quantitative Structure−Activity Relationships
Journal of Chemical Information and Modeling - Tập 47 Số 2 - Trang 626-634 - 2007
James L. Melville, Jonathan D. Hirst
An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding Properties
Journal of Chemical Information and Modeling - Tập 45 Số 4 - Trang 1010-1016 - 2005
Jr-Hung Lin, Timothy Clark
PockDrug: A Model for Predicting Pocket Druggability That Overcomes Pocket Estimation Uncertainties
Journal of Chemical Information and Modeling - Tập 55 Số 4 - Trang 882-895 - 2015
Alexandre Borrel, Leslie Regad, Henri Xhaard, Michel Petitjean, Anne‐Claude Camproux
Tổng số: 89   
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