Visual Interpretation of Kernel-Based Prediction Models

Applications of machine learning and computational intelligence to drug discovery and development

(2010) David Hecht   DRUG DEVELOPMENT RESEARCH

Gaussian Processes for Classification: QSAR Modeling of ADMET and Target Activity

(2010) Olga Obrezanova et al.   Journal of Chemical Information and Modeling

StructRank: A New Approach for Ligand-Based Virtual Screening

(2010) Fabian Rathke et al.   Journal of Chemical Information and Modeling

Applicability domain for in silico models to achieve accuracy of experimental measurements

(2010) Iurii Sushko et al.   JOURNAL OF CHEMOMETRICS

Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool

(2009) Jeremy Kolpak et al.   Journal of Chemical Information and Modeling

Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data

(2009) Lars Carlsson et al.   Journal of Chemical Information and Modeling

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity

(2009) Katja Hansen et al.   Journal of Chemical Information and Modeling

A Probabilistic Approach to Classifying Metabolic Stability

(2008) Anton Schwaighofer et al.   Journal of Chemical Information and Modeling