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Active Search for Computer-aided Drug Design

  • Published:2018-01 Issue:1-2 Volume:37 Page:1700130
  • ISSN:1868-1743
  • Container-title:Molecular Informatics
  • language:en
  • Short-container-title:Mol. Inf.

Author:

Oglic Dino12,Oatley Steven A.3,Macdonald Simon J. F.4,Mcinally Thomas3,Garnett Roman5,Hirst Jonathan D.3,Gärtner Thomas1

Affiliation:

1. School of Computer Science; University of Nottingham; Jubilee Campus; Wollaton Road Nottingham NG8 1BB United Kingdom

2. Institut für Informatik III; Universität Bonn; Römerstraße 164 53117 Bonn Germany

3. School of Chemistry; University of Nottingham; University Park Nottingham NG7 2RD United Kingdom

4. GlaxoSmithKline; Medicines Research Centre; Gunnels Wood Road Stevenage, Hertfordshire SG1 2NY United Kingdom

5. Department of Computer Science and Engineering Washington University in St. Louis; One Brookings Drive CB 1045 St. Louis, MO 63130 USA

Funder

University of Nottingham High Performance Computing Facility

EPSRC

German Science Foundation

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Reference81 articles.

1. Proc. 31 st AAAI Conf. Artif. Intell 2017

2. Proc. 29 th Intl. Conf. Mach. Learn 2012

3. Introducing the ‘active search’ method for iterative virtual screening

4. Proc. 19 th ACM SIGKDD Intl. Conf. Knowledge Discov. and Data Min 2013

5. Diagnosing the decline in pharmaceutical R&D efficiency

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