Using Graph Indices for the Analysis and Comparison of Chemical Datasets

Graph Mining for SAR Transfer Series

(2012) Disha Gupta-Ostermann et al.   Journal of Chemical Information and Modeling

Navigating High-Dimensional Activity Landscapes: Design and Application of the Ligand-Target Differentiation Map

(2012) Preeti Iyer et al.   Journal of Chemical Information and Modeling

Scoring protein interaction decoys using exposed residues (SPIDER): A novel multibody interaction scoring function based on frequent geometric patterns of interfacial residues

(2012) Raed Khashan et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Exploring Quantitative Nanostructure-Activity Relationships (QNAR) Modeling as a Tool for Predicting Biological Effects of Manufactured Nanoparticles

(2011) Denis Fourches et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Quantitative Nanostructure−Activity Relationship Modeling

(2010) Denis Fourches et al.   ACS Nano

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

(2010) Iurii Sushko et al.   Journal of Chemical Information and Modeling

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Recent advances in graph-based pattern recognition with applications in document analysis

(2010) Horst Bunke et al.   PATTERN RECOGNITION

Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development

(2009) Deepak Bandyopadhyay et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

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

Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection

(2008) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

(2008) Hao Zhu et al.   Journal of Chemical Information and Modeling

Quantifying the Relationships among Drug Classes

(2008) Jérôme Hert et al.   Journal of Chemical Information and Modeling

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening

(2008) Jui-Hua Hsieh et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN