Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context-Reference-Cited by-同舟云学术

Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context

Published:2014-06-24 Issue:8 Volume:10 Page:3331-3344
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Homeyer Nadine¹,Stoll Friederike²,Hillisch Alexander²,Gohlke Holger¹

Affiliation:

1. Institute for Pharmaceutical and Medicinal Chemistry, Department of Mathematics and Natural Sciences, Heinrich-Heine-University Düsseldorf, Universitätsstr.1, 40225 Düsseldorf, Germany

2. Global Drug Discovery, Medicinal Chemistry, Bayer Pharma AG, Aprather Weg 18A, 42113 Wuppertal, Germany

Funder

Bayer

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct5000296

Reference89 articles.

1. The cost of drug development: A systematic review

2. How to improve R&D productivity: the pharmaceutical industry's grand challenge

3. Calculation of Protein-Ligand Binding Affinities

4. The Many Roles of Computation in Drug Discovery

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