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

Steven L Dixon1, Jianxin Duan2, Ethan Smith3

  • 1Schrödinger, Inc., 120 West 45th Street, New York, NY 10036, USA.

Future Medicinal Chemistry
|September 20, 2016
PubMed
Abstract

Keywords:
QSARbinding affinity predictionblood–brain barrier permeabilitycarcinogenicityfish bioconcentration factormutagenicitysolubility

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