Cosolvent-Enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-Based Drug Design-Reference-Cited by-同舟云学术

Cosolvent-Enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-Based Drug Design

Published:2019-04-18 Issue:5 Volume:15 Page:3331-3343
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Schmidt Denis¹,Boehm Markus²^ORCID,McClendon Christopher L.²,Torella Rubben²,Gohlke Holger¹³^ORCID

Affiliation:

1. Mathematisch-Naturwissenschaftliche Fakultät, Institut für Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, Germany

2. Medicinal Sciences, Pfizer Inc., Cambridge, Massachusetts 02139, United States

3. John von Neumann Institute for Computing (NIC), Jülich Supercomputing Centre (JSC) & Institute for Complex Systems—Structural Biochemistry (ICS 6), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

Funder

Pfizer

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01295

Reference65 articles.

1. The druggable genome

2. Searching for new allosteric sites in enzymes

3. Computational Sampling of a Cryptic Drug Binding Site in a Protein Receptor: Explicit Solvent Molecular Dynamics and Inhibitor Docking to p38 MAP Kinase

4. Discovery of hidden allosteric sites as novel targets for allosteric drug design

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