BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations-Reference-Cited by-同舟云学术

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BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations

Published:2024-08-01 Issue:15 Volume:20 Page:6518-6530
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Heinzelmann Germano¹^ORCID,Huggins David J.²³,Gilson Michael K.⁴^ORCID

Affiliation:

1. Departamento de Fisica, Universidade Federal de Santa Catarina, Florianopolis 88040-970, Brasil

2. Department of Physiology and Biophysics, Weill Cornell Medical College of Cornell University, New York, New York 10065, United States

3. Sanders Tri-Institutional Therapeutics Discovery Institute, 1230 York Avenue, Box 122, New York, New York 10065, United States

4. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego 92093, United States

Funder

Takeda Pharmaceutical Company

Memorial Sloan-Kettering Cancer Center

Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico

Rockefeller University

Weill Cornell Medicine

Funda??o de Amparo ? Pesquisa e Inova??o do Estado de Santa Catarina

Sanders Tri- Institutional Therapeutics Discovery Institute

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00205

Reference76 articles.

1. A Robotic Platform for Quantitative High-Throughput Screening

2. Fully automatized high-throughput enzyme library screening using a robotic platform

3. Rigorous Free Energy Simulations in Virtual Screening

4. New Trends in Virtual Screening

5. Evaluation of machine-learning methods for ligand-based virtual screening

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