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

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

(2015) Lingle Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of many different types of organic small molecules using one automated process

(2015) J. Li et al.   SCIENCE

Kernel-Based Partial Least Squares: Application to Fingerprint-Based QSAR with Model Visualization

(2013) Yuling An 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

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemical predictive modelling to improve compound quality

(2013) John G. Cumming et al.   NATURE REVIEWS DRUG DISCOVERY

Hole filling and library optimization: Application to commercially available fragment libraries

(2012) Yuling An et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Automated QSAR with a Hierarchy of Global and Local Models

(2011) David J. Wood et al.   Molecular Informatics

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

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

(2010) Anna Lombardo et al.   Chemistry Central Journal

An open source multistep model to predict mutagenicity from statistical analysis and relevant structural alerts

(2010) Thomas Ferrari et al.   Chemistry Central Journal

New public QSAR model for carcinogenicity

(2010) Natalja Fjodorova et al.   Chemistry Central Journal

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

(2010) Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

(2010) Jianxin Duan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Predictive Models for Carcinogenicity and Mutagenicity: Frameworks, State-of-the-Art, and Perspectives

(2009) E. BENFENATI et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

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

(2008) Chunyan Zhao et al.   CHEMOSPHERE

QSAR Modeling of the Blood–Brain Barrier Permeability for Diverse Organic Compounds

(2008) Liying Zhang et al.   PHARMACEUTICAL RESEARCH