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Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Leit S, Greenwood JR, Mondal S, Carriero S, Dahlgren M, Harriman GC, Kennedy-Smith JJ, Kapeller R, Lawson JP, Romero DL, Toms AV, Shelley M, Wester RT, Westlin W, McElwee JJ, Miao W, Edmondson SD, Masse CE. Leit S, et al. Among authors: dahlgren m. Bioorg Med Chem Lett. 2022 Oct 1;73:128891. doi: 10.1016/j.bmcl.2022.128891. Epub 2022 Jul 13. Bioorg Med Chem Lett. 2022. PMID: 35842205
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.
Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R. Wang L, et al. Among authors: dahlgren mk. J Am Chem Soc. 2015 Feb 25;137(7):2695-703. doi: 10.1021/ja512751q. Epub 2015 Feb 12. J Am Chem Soc. 2015. PMID: 25625324
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.
Roos K, Wu C, Damm W, Reboul M, Stevenson JM, Lu C, Dahlgren MK, Mondal S, Chen W, Wang L, Abel R, Friesner RA, Harder ED. Roos K, et al. Among authors: dahlgren mk. J Chem Theory Comput. 2019 Mar 12;15(3):1863-1874. doi: 10.1021/acs.jctc.8b01026. Epub 2019 Mar 4. J Chem Theory Comput. 2019. PMID: 30768902
Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform.
Tang H, Jensen K, Houang E, McRobb FM, Bhat S, Svensson M, Bochevarov A, Day T, Dahlgren MK, Bell JA, Frye L, Skene RJ, Lewis JH, Osborne JD, Tierney JP, Gordon JA, Palomero MA, Gallati C, Chapman RSL, Jones DR, Hirst KL, Sephton M, Chauhan A, Sharpe A, Tardia P, Dechaux EA, Taylor A, Waddell RD, Valentine A, Janssens HB, Aziz O, Bloomfield DE, Ladha S, Fraser IJ, Ellard JM. Tang H, et al. Among authors: dahlgren mk. J Med Chem. 2022 May 12;65(9):6775-6802. doi: 10.1021/acs.jmedchem.2c00118. Epub 2022 Apr 28. J Med Chem. 2022. PMID: 35482677
Accurate Binding Free Energy Predictions in Fragment Optimization.
Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W. Steinbrecher TB, et al. Among authors: dahlgren m. J Chem Inf Model. 2015 Nov 23;55(11):2411-20. doi: 10.1021/acs.jcim.5b00538. Epub 2015 Oct 21. J Chem Inf Model. 2015. PMID: 26457994
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.
Harder E, Damm W, Maple J, Wu C, Reboul M, Xiang JY, Wang L, Lupyan D, Dahlgren MK, Knight JL, Kaus JW, Cerutti DS, Krilov G, Jorgensen WL, Abel R, Friesner RA. Harder E, et al. Among authors: dahlgren mk. J Chem Theory Comput. 2016 Jan 12;12(1):281-96. doi: 10.1021/acs.jctc.5b00864. Epub 2015 Dec 1. J Chem Theory Comput. 2016. PMID: 26584231
141 results