| Molecular determinants of vanilloid sensitivity in TRPV1 NR Gavva, L Klionsky, Y Qu, L Shi, R Tamir, S Edenson, TJ Zhang, ... Journal of biological chemistry 279 (19), 20283-20295, 2004 | 424 | 2004 |
| 4-Thiazolidinones: novel inhibitors of the bacterial enzyme MurB CJ Andres, JJ Bronson, SV D'Andrea, MS Deshpande, PJ Falk, ... Bioorganic & medicinal chemistry letters 10 (8), 715-717, 2000 | 325 | 2000 |
| Inclusion of solvation in ligand binding free energy calculations using the generalized-born model X Zou, Yaxiong, ID Kuntz Journal of the American Chemical Society 121 (35), 8033-8043, 1999 | 306 | 1999 |
| Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D EK Kick, DC Roe, AG Skillman, G Liu, TJA Ewing, Y Sun, ID Kuntz, ... Chemistry & biology 4 (4), 297-307, 1997 | 260 | 1997 |
| Discovery of a 1H-Benzoimidazol-2-yl)-1H-pyridin-2-one (BMS-536924) Inhibitor of Insulin-like Growth Factor I Receptor Kinase with in Vivo Antitumor Activity M Wittman, J Carboni, R Attar, B Balasubramanian, P Balimane, P Brassil, ... Journal of medicinal chemistry 48 (18), 5639-5643, 2005 | 169 | 2005 |
| Chemi-Net: a molecular graph convolutional network for accurate drug property prediction K Liu, X Sun, L Jia, J Ma, H Xing, J Wu, H Gao, Y Sun, F Boulnois, J Fan International journal of molecular sciences 20 (14), 3389, 2019 | 157 | 2019 |
| Simulation of the solvation free energies for methane, ethane, and propane and corresponding amino acid dipeptides: a critical test of the bond-PMF correction, a new set of … Y Sun, D Spellmeyer, DA Pearlman, P Kollman Journal of the American Chemical Society 114 (17), 6798-6801, 1992 | 145 | 1992 |
| CombiDOCK: structure-based combinatorial docking and library design Y Sun, TJA Ewing, AG Skillman, ID Kuntz Journal of computer-aided molecular design 12, 597-604, 1998 | 131 | 1998 |
| Targeting a binding pocket within the trimer-of-hairpins: small-molecule inhibition of viral fusion C Cianci, DR Langley, DD Dischino, Y Sun, KL Yu, A Stanley, J Roach, ... Proceedings of the National Academy of Sciences 101 (42), 15046-15051, 2004 | 126 | 2004 |
| Fragment Based Drug Discovery: Practical Implementation Based on 19F NMR Spectroscopy JB Jordan, L Poppe, X Xia, AC Cheng, Y Sun, K Michelsen, H Eastwood, ... Journal of medicinal chemistry 55 (2), 678-687, 2012 | 99 | 2012 |
| Design, synthesis, and biological evaluation of potent c-Met inhibitors ND D’Angelo, SF Bellon, SK Booker, Y Cheng, A Coxon, C Dominguez, ... Journal of medicinal chemistry 51 (18), 5766-5779, 2008 | 97 | 2008 |
| Conformational sampling and ensemble generation by molecular dynamics simulations: 18‐Crown‐6 as a test case Y Sun, PA Kollman Journal of computational chemistry 13 (1), 33-40, 1992 | 83 | 1992 |
| Hydrophobic solvation of methane and nonbond parameters of the TIP3P water model Y Sun, PA Kollman Journal of computational chemistry 16 (9), 1164-1169, 1995 | 77 | 1995 |
| Analysis of kinase inhibitor selectivity using a thermodynamics-based partition index AC Cheng, J Eksterowicz, S Geuns-Meyer, Y Sun Journal of medicinal chemistry 53 (11), 4502-4510, 2010 | 56 | 2010 |
| The discovery of 2-anilinothiazolones as 11β-HSD1 inhibitors C Yuan, DJS Jean Jr, Q Liu, L Cai, A Li, N Han, G Moniz, B Askew, ... Bioorganic & Medicinal Chemistry Letters 17 (22), 6056-6061, 2007 | 56 | 2007 |
| Protein asparagine deamidation prediction based on structures with machine learning methods L Jia, Y Sun PloS one 12 (7), e0181347, 2017 | 54 | 2017 |
| Determination of solvation free energy using molecular dynamics with solute Cartesian mapping: An application to the solvation of 18‐crown‐6 Y Sun, PA Kollman The Journal of chemical physics 97 (7), 5108-5112, 1992 | 54 | 1992 |
| Improving docking accuracy through molecular mechanics generalized born optimization and scoring MR Lee, Y Sun Journal of Chemical Theory and Computation 3 (3), 1106-1119, 2007 | 49 | 2007 |
| Discovery and initial SAR of 3-(1H-benzo [d] imidazol-2-yl) pyridin-2 (1H)-ones as inhibitors of insulin-like growth factor 1-receptor (IGF-1R) U Velaparthi, M Wittman, P Liu, K Stoffan, K Zimmermann, X Sang, ... Bioorganic & medicinal chemistry letters 17 (8), 2317-2321, 2007 | 46 | 2007 |
| Quantitation and Nature of the Macrocyclic Effect: K+ Complexation with 18-Crown-6 and Pentaglyme Y Sun, PA Kollman Journal of the American Chemical Society 117 (12), 3599-3604, 1995 | 44 | 1995 |
