Schindler, Christina
Kuhn, Daniel
2019-08-05
<p>Created by Christina Schindler and Daniel Kuhn, Merck KGaA, Darmstadt, Germany.</p>
<p>December 2018</p>
<p>Manuscript in preparation.</p>
<p>Previously presented at Alchemical Free Energy Workshop 2019 in Goettingen, Germany.</p>
<p>DOI: 10.5281/zenodo.3258925</p>
<p> </p>
<p>References for datasets used in benchmark</p>
<p>CDK8<br>
Schiemann, Kai, et al. "Discovery of potent and selective CDK8 inhibitors from an HSP90 pharmacophore." Bioorganic & medicinal chemistry letters 26.5 (2016): 1443-1451.</p>
<p>DOI: 10.1016/j.bmcl.2016.01.062</p>
<p>c-Met</p>
<p>Dorsch, Dieter, et al. "Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors." Bioorganic & medicinal chemistry letters 25.7 (2015): 1597-1602.</p>
<p>DOI: 10.1016/j.bmcl.2015.02.002<br>
Eg5</p>
<p>Schiemann, Kai, et al. "The discovery and optimization of hexahydro-2H-pyrano [3, 2-c] quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5." Bioorganic & medicinal chemistry letters 20.5 (2010): 1491-1495.</p>
<p>DOI: 10.1016/j.bmcl.2010.01.110<br>
Hif2a</p>
<p>Wallace, Eli M., et al. "A small-molecule antagonist of HIF2α is efficacious in preclinical models of renal cell carcinoma." Cancer research 76.18 (2016): 5491-5500.</p>
<p>DOI: 10.1158/0008-5472.CAN-16-0473</p>
<p>Dixon, Darryl David, et al. "Aryl ethers and uses thereof." U.S. Patent No. 9,908,845. 6 Mar. 2018.</p>
<p>URL: Google Patents<br>
PFKFB3</p>
<p>Boutard, Nicolas, et al. "Discovery and Structure–Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors." ChemMedChem 14.1 (2019): 169-181.</p>
<p>DOI: 10.1002/cmdc.201800569<br>
SHP2</p>
<p>Chen, Ying-Nan P., et al. "Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases." Nature 535.7610 (2016): 148.</p>
<p>DOI:10.1038/nature18621</p>
<p>Garcia Fortanet, Jorge, et al. "Allosteric inhibition of SHP2: identification of a potent, selective, and orally efficacious phosphatase inhibitor." Journal of medicinal chemistry 59.17 (2016): 7773-7782.</p>
<p>DOI: 10.1021/acs.jmedchem.6b00680</p>
<p>Chen, Christine Hiu-tung, et al. "1-pyridazin-/triazin-3-yl-piper (-azine)/idine/pyrolidine derivatives and compositions thereof for inhibiting the activity of shp2." U.S. Patent Application No. 15/110,498.</p>
<p>URL: Google Patents</p>
<p> </p>
<p>SYK<br>
Currie, Kevin S., et al. "Discovery of GS-9973, a selective and orally efficacious inhibitor of spleen tyrosine kinase." Journal of medicinal chemistry 57.9 (2014): 3856-3873.</p>
<p>DOI: 10.1021/jm500228a</p>
<p>TNKS2<br>
Buchstaller, Hans-Peter, et al. "Discovery and Optimization of 2-Arylquinazolin-4-ones into a Potent and Selective Tankyrase Inhibitor Modulating Wnt Pathway Activity." Journal of medicinal chemistry 62.17 (2019): 7897-7909.</p>
<p>DOI: 10.1021/acs.jmedchem.9b00656</p>
https://doi.org/10.5281/zenodo.3459811
oai:zenodo.org:3459811
eng
Zenodo
https://doi.org/10.5281/zenodo.3360435
info:eu-repo/semantics/openAccess
MIT License
https://opensource.org/licenses/MIT
free energy calculations
drug discovery
binding affinity prediction
benchmark
Benchmark set for relative free energy calculations
info:eu-repo/semantics/other