Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein–Ligand Residence Times-Reference-Cited by-同舟云学术

Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein–Ligand Residence Times

Published:2016-07-22 Issue:15 Volume:59 Page:7167-7176
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Mollica Luca¹,Theret Isabelle²,Antoine Mathias²,Perron-Sierra Françoise²,Charton Yves²,Fourquez Jean-Marie²,Wierzbicki Michel²,Boutin Jean A.²,Ferry Gilles²,Decherchi Sergio¹³,Bottegoni Giovanni¹³,Ducrot Pierre²,Cavalli Andrea¹⁴

Affiliation:

1. CompuNet, Istituto Italiano di Tecnologia, via Morego 30, 16163 Genova, Italy

2. Institut de Recherches Servier, 125 Chemin de Ronde, 78290 Croissy-sur-Seine, France

3. BiKi Technologies S.r.l. via XX Settembre 33/10 16121 Genova, Italy

4. Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, 40126 Bologna, Italy

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.6b00632

Reference32 articles.

1. Drug–target residence time and its implications for lead optimization

2. Biochemical mechanisms of drug action: what does it take for success?

3. Role of Molecular Dynamics and Related Methods in Drug Discovery

4. The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning

5. Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations

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