Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug

Paradoxically, Most Flexible Ligand Binds Most Entropy-Favored: Intriguing Impact of Ligand Flexibility and Solvation on Drug–Kinase Binding

Published:2018-06-16 Issue:14 Volume:61 Page:5922-5933
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Wienen-Schmidt Barbara¹,Jonker Hendrik R. A.²,Wulsdorf Tobias¹,Gerber Hans-Dieter¹,Saxena Krishna²,Kudlinzki Denis²,Sreeramulu Sridhar²,Parigi Giacomo³,Luchinat Claudio³,Heine Andreas¹,Schwalbe Harald²^ORCID,Klebe Gerhard¹^ORCID

Affiliation:

1. Institut für Pharmazeutische Chemie, Philipps-Universität Marburg, Marbacher Weg 6, 35032 Marburg, Germany

2. Institut für Organische Chemie und Chemische Biologie, Johann Wolfgang Goethe-Universität Frankfurt, Max-von-Laue-Straße 7, N160-3.14, 60438 Frankfurt am Main, Germany

3. Magnetic Resonance Center (CERM/CIRMMP) and Department of Chemistry, University of Florence, Via Luigi Sacconi 6, 50019, Sesto Fiorentino, Italy

Funder

FP7 Ideas: European Research Council

Land Hessen

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.8b00105

Reference51 articles.

1. Do enthalpy and entropy distinguish first in class from best in class?