Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics-Reference-Cited by-同舟云学术

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

Published:2018-11-30 Issue:1 Volume:59 Page:535-549
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Schuetz Doris A.¹^ORCID,Bernetti Mattia²,Bertazzo Martina²³,Musil Djordje⁴,Eggenweiler Hans-Michael⁵,Recanatini Maurizio²,Masetti Matteo²^ORCID,Ecker Gerhard F.¹^ORCID,Cavalli Andrea²³^ORCID

Affiliation:

1. Department of Pharmaceutical Chemistry, University of Vienna, UZA 2, Althanstrasse 14, 1090 Vienna, Austria

2. Department of Pharmacy and Biotechnology, Alma Mater Studiorum—Università di Bologna, via Belmeloro 6, I-40126 Bologna, Italy

3. Computational Sciences, Istituto Italiano di Tecnologia, via Morego 30, 16163 Genova, Italy

4. Discovery Technologies, Merck KGaA, Frankfurter Straße 250, 64293 Darmstadt, Germany

5. Medicinal Chemistry, Merck KGaA, 64293 Darmstadt, Germany

Funder

FP7 Joint Technology Initiatives

European Federation of Pharmaceutical Industries and Associations

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00614

Reference90 articles.

1. Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

2. Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors

3. Drug–target residence time: critical information for lead optimization

4. The drug–target residence time model: a 10-year retrospective

5. Protein–ligand (un)binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling

Cited by 64 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Increased throughput in methods for simulating protein ligand binding and unbinding;Current Opinion in Structural Biology;2024-08

2. Roles of Accelerated Molecular Dynamics Simulations in Predictions of Binding Kinetic Parameters;Mini-Reviews in Medicinal Chemistry;2024-08

3. Ligand Gaussian Accelerated Molecular Dynamics 3 (LiGaMD3): Improved Calculations of Binding Thermodynamics and Kinetics of Both Small Molecules and Flexible Peptides;Journal of Chemical Theory and Computation;2024-07-13

4. Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection;Journal of Chemical Theory and Computation;2024-06-12

5. Ligand Gaussian accelerated Molecular Dynamics 3 (LiGaMD3): Improved Calculations of Binding Thermodynamics and Kinetics of Both Small Molecules and Flexible Peptides;2024-05-08