DOI: 10.1021/ja512751q. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

10.1021/ja512751q

Crossref journal-article

American Chemical Society (ACS)

Journal of the American Chemical Society (316)

Bibliography

Wang, L., Wu, Y., Deng, Y., Kim, B., Pierce, L., Krilov, G., Lupyan, D., Robinson, S., Dahlgren, M. K., Greenwood, J., Romero, D. L., Masse, C., Knight, J. L., Steinbrecher, T., Beuming, T., Damm, W., Harder, E., Sherman, W., Brewer, M., â¦ Abel, R. (2015). Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field. Journal of the American Chemical Society, 137(7), 2695â2703.

Authors 29

Lingle Wang (first)
Yujie Wu (additional)
Yuqing Deng (additional)
Byungchan Kim (additional)
Levi Pierce (additional)
Goran Krilov (additional)
Dmitry Lupyan (additional)
Shaughnessy Robinson (additional)
Markus K. Dahlgren (additional)
Jeremy Greenwood (additional)
Donna L. Romero (additional)
Craig Masse (additional)
Jennifer L. Knight (additional)
Thomas Steinbrecher (additional)
Thijs Beuming (additional)
Wolfgang Damm (additional)
Ed Harder (additional)
Woody Sherman (additional)
Mark Brewer (additional)
Ron Wester (additional)
Mark Murcko (additional)
Leah Frye (additional)
Ramy Farid (additional)
Teng Lin (additional)
David L. Mobley (additional)
William L. Jorgensen (additional)
Bruce J. Berne (additional)
Richard A. Friesner (additional)
Robert Abel (additional)

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Dates

Type	When
Created	10 years, 7 months ago (Jan. 27, 2015, 11:48 a.m.)
Deposited	3 months, 2 weeks ago (May 17, 2025, 5:29 p.m.)
Indexed	17 hours, 47 minutes ago (Aug. 31, 2025, 7:28 p.m.)
Issued	10 years, 6 months ago (Feb. 12, 2015)
Published	10 years, 6 months ago (Feb. 12, 2015)
Published Online	10 years, 6 months ago (Feb. 12, 2015)
Published Print	10 years, 6 months ago (Feb. 25, 2015)

Funders 0

None

BibTeX

@article{Wang_2015, title={Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field}, volume={137}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/ja512751q}, DOI={10.1021/ja512751q}, number={7}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Wang, Lingle and Wu, Yujie and Deng, Yuqing and Kim, Byungchan and Pierce, Levi and Krilov, Goran and Lupyan, Dmitry and Robinson, Shaughnessy and Dahlgren, Markus K. and Greenwood, Jeremy and Romero, Donna L. and Masse, Craig and Knight, Jennifer L. and Steinbrecher, Thomas and Beuming, Thijs and Damm, Wolfgang and Harder, Ed and Sherman, Woody and Brewer, Mark and Wester, Ron and Murcko, Mark and Frye, Leah and Farid, Ramy and Lin, Teng and Mobley, David L. and Jorgensen, William L. and Berne, Bruce J. and Friesner, Richard A. and Abel, Robert}, year={2015}, month=feb, pages={2695–2703} }

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