SAMPL7: Host–guest binding prediction by molecular dynamics and quantum mechanics
Author:
Funder
National Science Foundation
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
http://link.springer.com/content/pdf/10.1007/s10822-020-00357-3.pdf
Reference95 articles.
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3. Cerchietti LC, Ghetu AF, Zhu X et al (2010) A small-molecule inhibitor of BCL6 kills DLBCL cells in vitro and in vivo. Cancer Cell 17:400–411. https://doi.org/10.1016/j.ccr.2009.12.050
4. Jiang X, Dulubova I, Reisman SA et al (2020) A novel series of cysteine-dependent, allosteric inverse agonists of the nuclear receptor RORγt. Bioorg Med Chem Lett 30:126967. https://doi.org/10.1016/j.bmcl.2020.126967
5. Muddana HS, Daniel Varnado C, Bielawski CW et al (2012) Blind prediction of host–guest binding affinities: a new SAMPL3 challenge. J Comput Aided Mol Des 26:475–487. https://doi.org/10.1007/s10822-012-9554-1
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