Benchmark set for relative free energy calculations

Created by Christina Schindler and Daniel Kuhn, Merck KGaA, Darmstadt, Germany. December 2018 Manuscript in preparation. Previously presented at Alchemical Free Energy Workshop 2019 in Goettingen, Germany. DOI: 10.5281/zenodo.3258925 References for datasets used in benchmark<br> c-Met Dorsch, Dieter, et al. "Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors." Bioorganic &amp; medicinal chemistry letters 25.7 (2015): 1597-1602. DOI: 10.1016/j.bmcl.2015.02.002<br> Eg5 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 &amp; medicinal chemistry letters 20.5 (2010): 1491-1495. DOI: 10.1016/j.bmcl.2010.01.110<br> Hif2a 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. DOI: 10.1158/0008-5472.CAN-16-0473 Dixon, Darryl David, et al. "Aryl ethers and uses thereof." U.S. Patent No. 9,908,845. 6 Mar. 2018. URL: Google Patents<br> PFKFB3 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. DOI: 10.1002/cmdc.201800569<br> SHP2 Chen, Ying-Nan P., et al. "Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases." Nature 535.7610 (2016): 148. DOI:10.1038/nature18621 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. DOI: 10.1021/acs.jmedchem.6b00680 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. URL: Google Patents