QSAR workbench: automating QSAR modeling to drive compound design

Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

Quantitative Structure–Activity Relationship Models That Stand the Test of Time

(2013) Andrew M. Davis et al.   MOLECULAR PHARMACEUTICS

Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest

(2012) Robert P. Sheridan   Journal of Chemical Information and Modeling

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Predictivity of Simulated ADME AutoQSAR Models over Time

(2011) Sarah L. Rodgers et al.   Molecular Informatics

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment

(2011) Jonna C Stålring et al.   Journal of Cheminformatics

Global QSAR models of skin sensitisers for regulatory purposes

(2010) Qasim Chaudhry et al.   Chemistry Central Journal

The CAESAR project for in silico models for the REACH legislation

(2010) Emilio Benfenati   Chemistry Central Journal

Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish

(2010) Anna Lombardo et al.   Chemistry Central Journal

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Rethinking 3D-QSAR

(2010) Richard D. Cramer   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

A new hybrid system of QSAR models for predicting bioconcentration factors (BCF)

(2008) Chunyan Zhao et al.   CHEMOSPHERE

Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries

(2008) Kristian Birchall et al.   Journal of Chemical Information and Modeling

Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models

(2008) Kristian Birchall et al.   Journal of Chemical Information and Modeling