Journal of Chemical Information and Modeling

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A Critical Assessment of Combined Ligand- and Structure-Based Approaches to hERG Channel Blocker Modeling
Journal of Chemical Information and Modeling - Tập 51 Số 11 - Trang 2948-2960 - 2011
Lei Du‐Cuny, Lu Chen, Shuxing Zhang
Rationalization of the p<i>K</i><sub>a</sub>Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid p<i>K</i><sub>a</sub>’s
Journal of Chemical Information and Modeling - Tập 54 Số 8 - Trang 2200-2213 - 2014
İlke Uǧur, Antoine Marion, Stéphane Parant, Jan H. Jensen, Gérald Monard
Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection
Journal of Chemical Information and Modeling - Tập 52 Số 8 - Trang 2044-2058 - 2012
Nicola Chirico, Paola Gramatica
In silico Prediction of Chemical Ames Mutagenicity
Journal of Chemical Information and Modeling - Tập 52 Số 11 - Trang 2840-2847 - 2012
Congying Xu, Feixiong Cheng, Lei Chen, Zheng Du, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang
A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology
Journal of Chemical Information and Modeling - Tập 56 Số 6 - Trang 1127-1131 - 2016
Paola Gramatica, Alessandro Sangion
Modeling anti-<i>Trypanosoma cruzi</i> Activity of <i>N</i>-Oxide Containing Heterocycles
Journal of Chemical Information and Modeling - Tập 48 Số 1 - Trang 213-219 - 2008
Mariana Boiani, Hugo Cerecetto, Mercedes González, Johann Gasteiger
Definition and Detection of Outliers in Chemical Space
Journal of Chemical Information and Modeling - Tập 48 Số 8 - Trang 1592-1601 - 2008
Mosè Casalegno, Guido Sello, Emilio Benfenati
Interpreting Computational Neural Network Quantitative Structure−Activity Relationship Models: A Detailed Interpretation of the Weights and Biases
Journal of Chemical Information and Modeling - Tập 45 Số 4 - Trang 1109-1121 - 2005
Rajarshi Guha, David T. Stanton, Peter C. Jurs
Robust Cross-Validation of Linear Regression QSAR Models
Journal of Chemical Information and Modeling - Tập 48 Số 10 - Trang 2081-2094 - 2008
Dmitry A. Konovalov, Lyndon Llewellyn, Yvan Vander Heyden, D. Coomans
Statistical Confidence for Variable Selection in QSAR Models via Monte Carlo Cross-Validation
Journal of Chemical Information and Modeling - Tập 48 Số 2 - Trang 370-383 - 2008
Dmitry A. Konovalov, Nigel Sim, Eric Deconinck, Yvan Vander Heyden, D. Coomans
Tổng số: 80   
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