How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information-Reference-Cited by-同舟云学术

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Published:2009-02-18 Issue:3 Volume:49 Page:678-692
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Kirchmair Johannes¹,Distinto Simona¹,Markt Patrick¹,Schuster Daniela¹,Spitzer Gudrun M.¹,Liedl Klaus R.¹,Wolber Gerhard¹

Affiliation:

1. Department of Pharmaceutical Chemistry, Faculty of Chemistry and Pharmacy and Center for Molecular Biosciences (CMBI), University of Innsbruck, Innrain 52, A-6020 Innsbruck, Austria, Inte:Ligand Software-Entwicklungs- and Consulting GmbH, Clemens Maria Hofbauer-Gasse 6, A-2344 Maria Enzersdorf, Austria, and Institute of Theoretical Chemistry, Faculty of Chemistry and Pharmacy and Center for Molecular Biosciences (CMBI), University of Innsbruck, Innrain 52, A-6020 Innsbruck, Austria

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci8004226

Reference56 articles.

1. A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape

2. Molecular shape and electrostatics in the encoding of relevant chemical information

3. A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction

4. Successful shape-Based virtual screening: The discovery of a potent inhibitor of the type I TGFβ receptor kinase (TβRI)

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