An automated framework for QSAR model building

Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets

(2017) Birgit Viira et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Using Molecular Initiating Events to Develop a Structural Alert Based Screening Workflow for Nuclear Receptor Ligands Associated with Hepatic Steatosis

(2016) Claire L. Mellor et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Descriptors and their selection methods in QSAR analysis: paradigm for drug design

(2016) Danishuddin et al.   DRUG DISCOVERY TODAY

Use of machine learning approaches for novel drug discovery

(2016) Angélica Nakagawa Lima et al.   Expert Opinion on Drug Discovery

AutoQSAR: an automated machine learning tool for best-practice quantitative structure–activity relationship modeling

(2016) Steven L Dixon et al.   Future Medicinal Chemistry

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

(2015) Gilles Marcou et al.   Journal of Chemical Information and Modeling

Proposing a scientific confidence framework to help support the application of adverse outcome pathways for regulatory purposes

(2015) Grace Patlewicz et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME

(2015) George Nicola et al.   Database-The Journal of Biological Databases and Curation

eTOXlab, an open source modeling framework for implementing predictive models in production environments

(2015) Pau Carrió et al.   Journal of Cheminformatics

A reliable computational workflow for the selection of optimal screening libraries

(2015) Yocheved Gilad et al.   Journal of Cheminformatics

In Silico Machine Learning Methods in Drug Development

(2014) Dimitar Dobchev et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology

(2014) Kun-Yi Hsin et al.   PLoS One

Drug Discovery Applications for KNIME: An Open Source Data Mining Platform

(2013) Michael P. Mazanetz et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Data Set Modelability by QSAR

(2013) Alexander Golbraikh et al.   Journal of Chemical Information and Modeling

QSAR workbench: automating QSAR modeling to drive compound design

(2013) Richard Cox et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Using Graph Indices for the Analysis and Comparison of Chemical Datasets

(2013) Denis Fourches et al.   Molecular Informatics

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons

(2013) Ana L Teixeira et al.   Journal of Cheminformatics

Machine Learning Techniques and Drug Design

(2012) J.C. Gertrudes et al.   CURRENT MEDICINAL CHEMISTRY

Open PHACTS: semantic interoperability for drug discovery

(2012) Antony J. Williams et al.   DRUG DISCOVERY TODAY

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

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

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

PubChem's BioAssay Database

(2011) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

The behaviour of random forest permutation-based variable importance measures under predictor correlation

(2010) Kristin K Nicodemus et al.   BMC BIOINFORMATICS

In Silico Exploration for Identifying Structure-Activity Relationship of MEK Inhibition and Oral Bioavailability for Isothiazole Derivatives

(2010) Georgia Melagraki et al.   Chemical Biology & Drug Design

Ligand - based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks

(2010) Antreas Afantitis et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach

(2010) Shivani Agarwal 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

Variable selection using random forests

(2010) Robin Genuer et al.   PATTERN RECOGNITION LETTERS

An evaluation of R2 as an inadequate measure for nonlinear models in pharmacological and biochemical research: a Monte Carlo approach

(2010) Andrej-Nikolai Spiess et al.   BMC Pharmacology & Toxicology

Registration, Evaluation, and Authorization of Chemicals (REACH) Is but the First Step–How Far Will It Take Us? Six Further Steps to Improve the European Chemicals Legislation

(2009) Christina Rudén et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Current Mathematical Methods Used in QSAR/QSPR Studies

(2009) Peixun Liu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Toxicology for the twenty-first century

(2009) Thomas Hartung   NATURE

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)

(2009) J.C. Dearden et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Conditional Variable Importance for Random Forests

(2008) Carolin Strobl et al.   BMC BIOINFORMATICS

A comprehensive comparison of random forests and support vector machines for microarray-based cancer classification

(2008) Alexander Statnikov et al.   BMC BIOINFORMATICS

Variable Selection Methods in QSAR: An Overview

(2008) Maykel Gonzalez et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Are the Chemical Structures in Your QSAR Correct?

(2008) Douglas Young et al.   Quantitative structure-activity relationships & combinatorial science