Prediction of Metabolic Transformations using Cross Venn-ABERS Predictors
暂无分享,去创建一个
Ola Spjuth | Lars Carlsson | Paolo Toccaceli | Staffan Arvidsson | O. Spjuth | L. Carlsson | Paolo Toccaceli | Staffan Arvidsson
[1] Peter Gedeck,et al. Exploiting QSAR models in lead optimization. , 2008, Current opinion in drug discovery & development.
[2] Scott Boyer,et al. Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination , 2014, J. Chem. Inf. Model..
[3] V. Vovk,et al. Large-scale probabilistic predictors with and without guarantees of validity , 2015, 1511.00213.
[4] C. Hansch. Quantitative approach to biochemical structure-activity relationships , 1969 .
[5] David E. Gloriam,et al. SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism. , 2010, ACS medicinal chemistry letters.
[6] Egon L. Willighagen,et al. The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics , 2003, J. Chem. Inf. Comput. Sci..
[7] Jean-Loup Faulon,et al. The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies , 2003, J. Chem. Inf. Comput. Sci..
[8] W. Gasarch,et al. The Book Review Column 1 Coverage Untyped Systems Simple Types Recursive Types Higher-order Systems General Impression 3 Organization, and Contents of the Book , 2022 .
[9] Beate I Escher,et al. Toward a class-independent quantitative structure--activity relationship model for uncouplers of oxidative phosphorylation. , 2008, Chemical research in toxicology.
[10] Stephen R. Johnson,et al. A computational model for the prediction of aqueous solubility that includes crystal packing, intrinsic solubility, and ionization effects. , 2007, Molecular pharmaceutics.
[11] Christoph Helma,et al. Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity , 2006, Molecular Diversity.
[12] C. Steinbeck,et al. Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics. , 2006, Current pharmaceutical design.
[13] Enrique Fernández-Blanco,et al. Drug discovery and design for complex diseases through QSAR computational methods. , 2010, Current pharmaceutical design.
[14] Robert P. Sheridan,et al. Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling , 2003, J. Chem. Inf. Comput. Sci..
[15] Ola Spjuth,et al. Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse , 2010, BMC Bioinformatics.
[16] Bernard F. Buxton,et al. Drug Design by Machine Learning: Support Vector Machines for Pharmaceutical Data Analysis , 2001, Comput. Chem..
[17] Ola Spjuth,et al. Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines , 2014, J. Chem. Inf. Model..
[18] Gaël Varoquaux,et al. Scikit-learn: Machine Learning in Python , 2011, J. Mach. Learn. Res..