Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors-Reference-Cited by-同舟云学术

Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors

Published:2017-03-13 Issue:6 Volume:60 Page:2485-2497
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Kuhn Bernd¹,Tichý Michal²^ORCID,Wang Lingle³^ORCID,Robinson Shaughnessy³,Martin Rainer E.¹^ORCID,Kuglstatter Andreas¹,Benz Jörg¹,Giroud Maude²,Schirmeister Tanja⁴,Abel Robert³,Diederich François²,Hert Jérôme¹^ORCID

Affiliation:

1. Roche Pharmaceutical Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070 Basel, Switzerland

2. Laboratorium für Organische Chemie, ETH Zurich, Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland

3. Schrödinger, Inc., 120 West 45th Street, New York, New York 10036, United States

4. Institut für Pharmazie und Biochemie, Johannes Gutenberg-Universität Mainz, Staudinger Weg 5, 55128 Mainz, Germany

Funder

Eidgenössische Technische Hochschule Zürich

F. Hoffmann-La Roche

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.6b01881

Reference36 articles.

1. Thermodynamics of cavity formation in water. A molecular dynamics study

2. Ligand-receptor interactions

3. Monte Carlo simulation of differences in free energies of hydration

4. Free energy calculations: Applications to chemical and biochemical phenomena

5. Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models

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