Impact of distance-based metric learning on classification and visualization model performance and structure–activity landscapes

Interpretable, Probability-Based Confidence Metric for Continuous Quantitative Structure–Activity Relationship Models

(2013) Christopher E. Keefer et al.   Journal of Chemical Information and Modeling

Prediction of ProteinProtein Interaction Pocket Using L-Shaped PLS Approach and Its Visualizations by Generative Topographic Mapping

(2013) Kiyoshi Hasegawa et al.   Molecular Informatics

Modeling of activity landscapes for drug discovery

(2012) Jürgen Bajorath   Expert Opinion on Drug Discovery

Toward Navigating Chemical Space of Ionic Liquids: Prediction of Melting Points Using Generative Topographic Maps

(2012) Natalia Kireeva et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?

(2012) Alexandre Varnek et al.   Journal of Chemical Information and Modeling

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison

(2012) N. Kireeva et al.   Molecular Informatics

Towardsin silicoidentification of the human ether-a-go-go-related gene channel blockers: discriminative vs. generative classification models

(2012) N. Kireeva et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Predicting the mechanism of phospholipidosis

(2012) Robert Lowe et al.   Journal of Cheminformatics

Visualization of Molecular Fingerprints

(2011) John R. Owen et al.   Journal of Chemical Information and Modeling

Rank Order Entropy: Why One Metric Is Not Enough

(2011) Margaret R. McLellan et al.   Journal of Chemical Information and Modeling

Local neighborhood behavior in a combinatorial library context

(2011) Dragos Horvath et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Similarity−Potency Trees: A Method to Search for SAR Information in Compound Data Sets and Derive SAR Rules

(2010) Mathias Wawer et al.   Journal of Chemical Information and Modeling

Activity Landscape Representations for Structure−Activity Relationship Analysis

(2010) Anne Mai Wassermann et al.   JOURNAL OF MEDICINAL CHEMISTRY

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Combining Cluster Analysis, Feature Selection and Multiple Support Vector Machine Models for the Identification of Human Ether-a-go-go Related Gene Channel Blocking Compounds

(2008) Britta Nisius et al.   Chemical Biology & Drug Design

A bootstrap-based aggregate classifier for model-based clustering

(2008) José G. Dias et al.   COMPUTATIONAL STATISTICS

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

(2008) Alexandre Varnek et al.   Current Computer-Aided Drug Design

Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

(2008) Rajarshi Guha et al.   Journal of Chemical Information and Modeling

On the interpretation and interpretability of quantitative structure–activity relationship models

(2008) Rajarshi Guha   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN