Relative Binding Free Energy Calculations Applied to Protein Homology Models-Reference-Cited by-同舟云学术

Relative Binding Free Energy Calculations Applied to Protein Homology Models

Published:2016-11-18 Issue:12 Volume:56 Page:2388-2400
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Cappel Daniel¹^ORCID,Hall Michelle Lynn²,Lenselink Eelke B.³,Beuming Thijs²,Qi Jun⁴,Bradner James⁴,Sherman Woody²

Affiliation:

1. Schrödinger GmbH, Dynamostraße 13, 68165 Mannheim, Germany

2. Schrodinger Inc., 120 W 45th Street, New York, New York 10036, United States

3. Division of Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, 2333 CC Leiden, The Netherlands

4. Department of Medical Oncology, Dana-Farber Cancer Institute, Department of Medicine, Harvard Medical School, 360 Longwood Avenue, LC-2210, Boston, Massachusetts 02215, 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.6b00362

Reference77 articles.

1. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

2. The Challenge of Affinity Prediction: Scoring Functions for Structure-Based Virtual Screening

3. Free energy calculations: a breakthrough for modeling organic chemistry in solution

4. Chapter 4 Alchemical Free Energy Calculations: Ready for Prime Time?

5. Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations

Cited by 59 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. Selective Bias Virtual Screening for Discovery of Promising Antimalarial Candidates targeting Plasmodium N-Myristoyltransferase;2024-02-20

2. Computer aided aptamer selection for fabrication of electrochemical sensor to detect Aflatoxin B ₁;Journal of Biomolecular Structure and Dynamics;2024-01-29

3. Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive Human Adenosine A₃ Receptor;The Journal of Physical Chemistry B;2024-01-18

4. Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation;Journal of Chemical Theory and Computation;2023-12-15

5. Free Energy Estimation for Drug Discovery: Background and Perspectives;Applied Computer-Aided Drug Design: Models and Methods;2023-12-07