Rate-limited steps of human oral absorption and QSAR studies YH Zhao, MH Abraham, J Le, A Hersey, CN Luscombe, G Beck, ... Pharmaceutical research 19, 1446-1457, 2002 | 823 | 2002 |
Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure–activity relationship (QSAR) with the Abraham descriptors YH Zhao, J Le, MH Abraham, A Hersey, PJ Eddershaw, CN Luscombe, ... Journal of pharmaceutical sciences 90 (6), 749-784, 2001 | 631 | 2001 |
Selective small-molecule inhibition of an RNA structural element JA Howe, H Wang, TO Fischmann, CJ Balibar, L Xiao, AM Galgoci, ... Nature 526 (7575), 672-677, 2015 | 400 | 2015 |
Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40 J Lu, N Byrne, J Wang, G Bricogne, FK Brown, HR Chobanian, SL Colletti, ... Nature structural & molecular biology 24 (7), 570-577, 2017 | 181 | 2017 |
Evaluation of rat intestinal absorption data and correlation with human intestinal absorption YH Zhao, MH Abraham, J Le, A Hersey, CN Luscombe, G Beck, ... European journal of medicinal chemistry 38 (3), 233-243, 2003 | 132 | 2003 |
Toward fast and accurate binding affinity prediction with pmemdGTI: An efficient implementation of GPU-accelerated thermodynamic integration TS Lee, Y Hu, B Sherborne, Z Guo, DM York Journal of chemical theory and computation 13 (7), 3077-3084, 2017 | 117 | 2017 |
Resonant excitation transfer: A quantum electrodynamical study DL Andrews, BS Sherborne The Journal of chemical physics 86 (7), 4011-4017, 1987 | 109 | 1987 |
Pharmaceutically active 4, 6-disubstituted aminopyrimidine derivatives as modulators of protein kinases A Choidas, A Backes, M Cotten, O Engkvist, B Felber, A Freisleben, ... US Patent 8,084,457, 2011 | 91 | 2011 |
On the mechanism of human intestinal absorption MH Abraham, YH Zhao, J Le, A Hersey, CN Luscombe, DP Reynolds, ... European journal of medicinal chemistry 37 (7), 595-605, 2002 | 86 | 2002 |
Selection rules for optical activity and linear birefringence bilinear in electric and magnetic fields HJ Ross, BS Sherborne, GE Stedman Journal of Physics B: Atomic, Molecular and Optical Physics 22 (3), 459, 1989 | 73 | 1989 |
De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments R Urich, G Wishart, M Kiczun, A Richters, N Tidten-Luksch, D Rauh, ... ACS chemical biology 8 (5), 1044-1052, 2013 | 67 | 2013 |
Mitogen-activated protein kinase-activated protein kinase 2 (MAPKAP-K2) as an antiinflammatory target: discovery and in vivo activity of selective pyrazolo [1, 5-a] pyrimidine … T Kosugi, DR Mitchell, A Fujino, M Imai, M Kambe, S Kobayashi, ... Journal of Medicinal Chemistry 55 (15), 6700-6715, 2012 | 65 | 2012 |
Uncertainty quantification in alchemical free energy methods AP Bhati, S Wan, Y Hu, B Sherborne, PV Coveney Journal of chemical theory and computation 14 (6), 2867-2880, 2018 | 64 | 2018 |
Inhibitor of intramembrane protease RseP blocks the σE response causing lethal accumulation of unfolded outer membrane proteins A Konovalova, M Grabowicz, CJ Balibar, JC Malinverni, RE Painter, ... Proceedings of the National Academy of Sciences 115 (28), E6614-E6621, 2018 | 63 | 2018 |
Murgocil is a highly bioactive staphylococcal-specific inhibitor of the peptidoglycan glycosyltransferase enzyme MurG PA Mann, A Müller, L Xiao, PM Pereira, C Yang, S Ho Lee, H Wang, ... ACS chemical biology 8 (11), 2442-2451, 2013 | 63 | 2013 |
Macrocyclic α helical peptide therapeutic modality: A perspective of learnings and challenges TK Sawyer, AW Partridge, HYK Kaan, YC Juang, S Lim, C Johannes, ... Bioorganic & Medicinal Chemistry 26 (10), 2807-2815, 2018 | 62 | 2018 |
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery B Sherborne, V Shanmugasundaram, AC Cheng, CD Christ, ... Journal of Computer-Aided Molecular Design 30 (12), 1139-1141, 2016 | 60 | 2016 |
Incorporation of putative helix-breaking amino acids in the design of novel stapled peptides: Exploring biophysical and cellular permeability properties AW Partridge, HYK Kaan, YC Juang, A Sadruddin, S Lim, CJ Brown, S Ng, ... Molecules 24 (12), 2292, 2019 | 54 | 2019 |
Discovery of novel low molecular weight inhibitors of IMPDH via virtual needle screening SD Pickett, BS Sherborne, T Wilkinson, J Bennett, N Borkakoti, ... Bioorganic & medicinal chemistry letters 13 (10), 1691-1694, 2003 | 51 | 2003 |
MK-8353: discovery of an orally bioavailable dual mechanism ERK inhibitor for oncology SB Boga, Y Deng, L Zhu, Y Nan, AB Cooper, GW Shipps Jr, R Doll, ... ACS medicinal chemistry letters 9 (7), 761-767, 2018 | 48 | 2018 |