Accurate Binding Free Energy Predictions in Fragment Optimization-Reference-Cited by-同舟云学术

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Accurate Binding Free Energy Predictions in Fragment Optimization

Published:2015-10-21 Issue:11 Volume:55 Page:2411-2420
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Steinbrecher Thomas B.¹,Dahlgren Markus²,Cappel Daniel¹,Lin Teng²,Wang Lingle²,Krilov Goran²,Abel Robert²,Friesner Richard³,Sherman Woody²

Affiliation:

1. Schrödinger GmbH, Dynamostrasse 13, 68165 Mannheim, Baden-Württemberg, Germany

2. Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States

3. Department of Chemistry, Columbia University, 3000 Broadway New York, New York 10027, United States

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.5b00538

Reference79 articles.

1. Computational Approaches for Fragment-Based and De Novo Design

2. A decade of fragment-based drug design: strategic advances and lessons learned

3. Fragment-Based Drug Discovery

4. Fragment-based lead discovery: leads by design

5. Structural biology in fragment-based drug design

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1. BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations;Journal of Chemical Theory and Computation;2024-08-01

2. Accurate Protein-Ligand Binding Free Energy Estimation by Applying QM/MM Calculations on Multi-Conformers Predicted from a Classical Mining Minima Approach;2024-07-19

3. Quantum‐Enabled Drug Discovery Process;Drug Delivery Systems Using Quantum Computing;2024-07

4. Peptide Drug Design Using Alchemical Free Energy Calculation: An Application and Validation on Agonists of Ghrelin Receptor;Journal of Chemical Information and Modeling;2024-06-05

5. Explorations of Agonist Selectivity for the α9* nAChR with Novel Substituted Carbamoyl/Amido/Heteroaryl Dialkylpiperazinium Salts and Their Therapeutic Implications in Pain and Inflammation;Journal of Medicinal Chemistry;2024-05-15

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