| Docking and scoring in virtual screening for drug discovery: methods and applications DB Kitchen, H Decornez, JR Furr, J Bajorath Nature reviews Drug discovery 3 (11), 935-949, 2004 | 4625 | 2004 |
| Substituted 3-cyano quinolines A Wissner, BD Johnson, MF Reich, MB Floyd Jr, DB Kitchen, HR Tsou US Patent 6,002,008, 1999 | 353 | 1999 |
| Gaussian fluctuation formula for electrostatic free‐energy changes in solution RM Levy, M Belhadj, DB Kitchen The Journal of chemical physics 95 (5), 3627-3633, 1991 | 205 | 1991 |
| Molecular dynamics simulation of solvated protein at high pressure DB Kitchen, LH Reed, RM Levy Biochemistry 31 (41), 10083-10093, 1992 | 181 | 1992 |
| 4-Aminoquinazoline EGFR inhibitors A Wissner, BD Johnson, MB Floyd Jr, DB Kitchen US Patent 5,760,041, 1998 | 151 | 1998 |
| Irreversible inhibition of epidermal growth factor receptor tyrosine kinase with in vivo activity by N-[4-[(3-bromophenyl) amino]-6-quinazolinyl]-2-butynamide (CL-387,785) CM Discafani, ML Carroll, MB Floyd Jr, IJ Hollander, Z Husain, ... Biochemical pharmacology 57 (8), 917-925, 1999 | 137 | 1999 |
| Molecular dynamics simulation of time-resolved fluorescence and nonequilibrium solvation of formaldehyde in water RM Levy, DB Kitchen, JT Blair, K Krogh-Jespersen Journal of Physical Chemistry 94 (11), 4470-4476, 1990 | 132 | 1990 |
| Early phase drug discovery: cheminformatics and computational techniques in identifying lead series BC Duffy, L Zhu, H Decornez, DB Kitchen Bioorganic & medicinal chemistry 20 (18), 5324-5342, 2012 | 108 | 2012 |
| Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water DB Kitchen, F Hirata, JD Westbrook, R Levy, D Kofke, M Yarmush Journal of Computational Chemistry 11 (10), 1169-1180, 1990 | 101 | 1990 |
| Organosilicon rings: structures and strain energies DB Kitchen, JE Jackson, LC Allen Journal of the American Chemical Society 112 (9), 3408-3414, 1990 | 98 | 1990 |
| Computational models to predict blood–brain barrier permeation and CNS activity G Subramanian, DB Kitchen Journal of Computer-Aided Molecular Design 17, 643-664, 2003 | 97 | 2003 |
| Determining local conformational variations in DNA: Nuclear magnetic resonance structures of the DNA duplexes d (CGCCTAATCG) and d (CGTCACGCGC) generated using back-calculation … WJ Metzler, C Wang, DB Kitchen, RM Levy, A Pardi Journal of molecular biology 214 (3), 711-736, 1990 | 77 | 1990 |
| Substituted porphyrins JD Crapo, BJ Day, MP Trova, PJF Gauuan, DB Kitchen, I Fridovich, ... US Patent 6,544,975, 2003 | 63* | 2003 |
| Solution structures of proteins from NMR data and modeling: alternative folds for neutrophil peptide 5 RM Levy, DA Bassolino, DB Kitchen, A Pardi Biochemistry 28 (24), 9361-9372, 1989 | 59 | 1989 |
| Design, synthesis, and evaluation of nonretinoid retinol binding protein 4 antagonists for the potential treatment of atrophic age-related macular degeneration and Stargardt … CL Cioffi, N Dobri, EE Freeman, MP Conlon, P Chen, DG Stafford, ... Journal of Medicinal Chemistry 57 (18), 7731-7757, 2014 | 56 | 2014 |
| Computational approaches for modeling human intestinal absorption and permeability G Subramanian, DB Kitchen Journal of molecular modeling 12, 577-589, 2006 | 48 | 2006 |
| Design and characterization of novel covalent bromodomain and extra-terminal domain (BET) inhibitors targeting a methionine OA Kharenko, RG Patel, SD Brown, C Calosing, A White, ... Journal of medicinal chemistry 61 (18), 8202-8211, 2018 | 42 | 2018 |
| The design and synthesis of novel SGLT2 inhibitors: C-glycosides with benzyltriazolopyridinone and phenylhydantoin as the aglycone moieties C Guo, M Hu, RJ DeOrazio, A Usyatinsky, K Fitzpatrick, Z Zhang, ... Bioorganic & medicinal chemistry 22 (13), 3414-3422, 2014 | 41 | 2014 |
| A molecular dynamics study of pressure effects on solvation and optical spectra: the ground and excited states of formaldehyde in water M Belhadj, DB Kitchen, K Krogh-Jespersen, RM Levy The Journal of Physical Chemistry 95 (3), 1082-1089, 1991 | 41 | 1991 |
| Molecular modeling of the aldose reductase-inhibitor complex based on the X-ray crystal structure and studies with single-site-directed mutants SB Singh, MS Malamas, TC Hohman, R Nilakantan, DA Carper, D Kitchen Journal of medicinal chemistry 43 (6), 1062-1070, 2000 | 37 | 2000 |
