Day T - Search Results

1

Novel procedure for modeling ligand/receptor induced fit effects.

Sherman W, Day T, Jacobson MP, Friesner RA, Farid R. Sherman W, et al. Among authors: day t. J Med Chem. 2006 Jan 26;49(2):534-53. doi: 10.1021/jm050540c. J Med Chem. 2006. PMID: 16420040

2

New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies.

Farid R, Day T, Friesner RA, Pearlstein RA. Farid R, et al. Among authors: day t. Bioorg Med Chem. 2006 May 1;14(9):3160-73. doi: 10.1016/j.bmc.2005.12.032. Epub 2006 Jan 18. Bioorg Med Chem. 2006. PMID: 16413785

3

Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding.

Miller EB, Murphy RB, Sindhikara D, Borrelli KW, Grisewood MJ, Ranalli F, Dixon SL, Jerome S, Boyles NA, Day T, Ghanakota P, Mondal S, Rafi SB, Troast DM, Abel R, Friesner RA. Miller EB, et al. Among authors: day t. J Chem Theory Comput. 2021 Apr 13;17(4):2630-2639. doi: 10.1021/acs.jctc.1c00136. Epub 2021 Mar 29. J Chem Theory Comput. 2021. PMID: 33779166

4

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments.

Sastry GM, Adzhigirey M, Day T, Annabhimoju R, Sherman W. Sastry GM, et al. Among authors: day t. J Comput Aided Mol Des. 2013 Mar;27(3):221-34. doi: 10.1007/s10822-013-9644-8. Epub 2013 Apr 12. J Comput Aided Mol Des. 2013. PMID: 23579614

5

Docking covalent inhibitors: a parameter free approach to pose prediction and scoring.

Zhu K, Borrelli KW, Greenwood JR, Day T, Abel R, Farid RS, Harder E. Zhu K, et al. Among authors: day t. J Chem Inf Model. 2014 Jul 28;54(7):1932-40. doi: 10.1021/ci500118s. Epub 2014 Jun 26. J Chem Inf Model. 2014. PMID: 24916536

6

Antibody structure determination using a combination of homology modeling, energy-based refinement, and loop prediction.

Zhu K, Day T, Warshaviak D, Murrett C, Friesner R, Pearlman D. Zhu K, et al. Among authors: day t. Proteins. 2014 Aug;82(8):1646-55. doi: 10.1002/prot.24551. Epub 2014 Apr 16. Proteins. 2014. PMID: 24619874 Free PMC article.

7

A hierarchical approach to all-atom protein loop prediction.

Jacobson MP, Pincus DL, Rapp CS, Day TJ, Honig B, Shaw DE, Friesner RA. Jacobson MP, et al. Proteins. 2004 May 1;55(2):351-67. doi: 10.1002/prot.10613. Proteins. 2004. PMID: 15048827

8

qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.

van Zundert GCP, Hudson BM, de Oliveira SHP, Keedy DA, Fonseca R, Heliou A, Suresh P, Borrelli K, Day T, Fraser JS, van den Bedem H. van Zundert GCP, et al. Among authors: day t. J Med Chem. 2018 Dec 27;61(24):11183-11198. doi: 10.1021/acs.jmedchem.8b01292. Epub 2018 Dec 6. J Med Chem. 2018. PMID: 30457858 Free PMC article.

9

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: day t. 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

10

A Descriptor Set for Quantitative Structure-property Relationship Prediction in Biologics.

Sankar K, Trainor K, Blazer LL, Adams JJ, Sidhu SS, Day T, Meiering E, Maier JKX. Sankar K, et al. Among authors: day t. Mol Inform. 2022 Sep;41(9):e2100240. doi: 10.1002/minf.202100240. Epub 2022 Mar 29. Mol Inform. 2022. PMID: 35277930

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