title: AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling.
abstract: OBJECTIVE
  We introduce AutoQSAR, an automated machine-learning application to build, validate and deploy quantitative structure-activity relationship (QSAR) models.
  
  
  RESULTS
  The process of descriptor generation, feature selection and the creation of a large number of QSAR models has been automated into a single workflow within AutoQSAR. The models are built using a variety of machine-learning methods, and each model is scored using a novel approach. Effectiveness of the method is demonstrated through comparison with literature QSAR models using identical datasets for six end points: protein-ligand binding affinity, solubility, blood-brain barrier permeability, carcinogenicity, mutagenicity and bioaccumulation in fish.
  
  
  CONCLUSIONS
  AutoQSAR demonstrates similar or better predictive performance as compared with published results for four of the six endpoints while requiring minimal human time and expertise.
authors.affiliation: Schrödinger, Inc., 120 West 45th Street, New York, NY 10036, USA.
authors.forename: Steven L
authors.initials: SL
authors.lastname: Dixon
authors.affiliation: Schrödinger GmbH, Dynamostrasse 13, 68165 Mannheim, Baden-Württemberg, Germany.
authors.forename: Jianxin
authors.initials: J
authors.lastname: Duan
authors.affiliation: Schrödinger, Inc., 101 SW Main Street, Portland, OR 97204, USA.
authors.forename: Ethan
authors.initials: E
authors.lastname: Smith
authors.affiliation: Schrödinger, Inc., 120 West 45th Street, New York, NY 10036, USA.
authors.forename: Christopher D
authors.initials: CD
authors.lastname: Von Bargen
authors.affiliation: Schrödinger, Inc., 120 West 45th Street, New York, NY 10036, USA.
authors.forename: Woody
authors.initials: W
authors.lastname: Sherman
authors.affiliation: Schrödinger, Inc., 101 SW Main Street, Portland, OR 97204, USA.
authors.forename: Matthew P
authors.initials: MP
authors.lastname: Repasky
keywords: QSAR; binding affinity prediction; blood–brain barrier permeability; carcinogenicity; fish bioconcentration factor; mutagenicity; solubility