Deep learning enables rapid identification of potent DDR1 kinase inhibitors A Zhavoronkov, YA Ivanenkov, A Aliper, MS Veselov, VA Aladinskiy, ... Nature biotechnology 37 (9), 1038-1040, 2019 | 908 | 2019 |
Novel Methods for the Prediction of logP, pKa, and logD L Xing, RC Glen Journal of chemical information and computer sciences 42 (4), 796-805, 2002 | 227 | 2002 |
Influence of molecular flexibility and polar surface area metrics on oral bioavailability in the rat JJ Lu, K Crimin, JT Goodwin, P Crivori, C Orrenius, L Xing, PJ Tandler, ... Journal of medicinal chemistry 47 (24), 6104-6107, 2004 | 193 | 2004 |
QSAR models for binding of estrogenic compounds to estrogen receptor α and β subtypes W Tong, R Perkins, L Xing, WJ Welsh, DM Sheehan Endocrinology 138 (9), 4022-4025, 1997 | 185 | 1997 |
Current and future roles of artificial intelligence in medicinal chemistry synthesis TJ Struble, JC Alvarez, SP Brown, M Chytil, J Cisar, RL DesJarlais, ... Journal of medicinal chemistry 63 (16), 8667-8682, 2020 | 158 | 2020 |
Kinase hinge binding scaffolds and their hydrogen bond patterns L Xing, J Klug-Mcleod, B Rai, EA Lunney Bioorganic & medicinal chemistry 23 (19), 6520-6527, 2015 | 132 | 2015 |
Fluorine in drug design: a case study with fluoroanisoles L Xing, DC Blakemore, A Narayanan, R Unwalla, F Lovering, RA Denny, ... ChemMedChem 10 (4), 715-726, 2015 | 128 | 2015 |
Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of ((S)-2,2-Difluorocyclopropyl)((1R,5S)-3-(2-((1-methyl-1H-pyrazol-4-yl … A Fensome, CM Ambler, E Arnold, ME Banker, MF Brown, J Chrencik, ... Journal of medicinal chemistry 61 (19), 8597-8612, 2018 | 124 | 2018 |
Tasquinimod is an allosteric modulator of HDAC4 survival signaling within the compromised cancer microenvironment JT Isaacs, L Antony, SL Dalrymple, WN Brennen, S Gerber, H Hammers, ... Cancer research 73 (4), 1386-1399, 2013 | 117 | 2013 |
Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors S Iketani, F Forouhar, H Liu, SJ Hong, FY Lin, MS Nair, A Zask, Y Huang, ... Nature communications 12 (1), 2016, 2021 | 99 | 2021 |
Predicting pKa by Molecular Tree Structured Fingerprints and PLS L Xing, RC Glen, RD Clark Journal of chemical information and computer sciences 43 (3), 870-879, 2003 | 93 | 2003 |
Strong solubilization of small molecules by triblock-copolymer micelles in selective solvents L Xing, WL Mattice Macromolecules 30 (6), 1711-1717, 1997 | 88 | 1997 |
Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay CW Zapf, BS Gerstenberger, L Xing, DC Limburg, DR Anderson, ... Journal of medicinal chemistry 55 (22), 10047-10063, 2012 | 85 | 2012 |
Sulfoximine-substituted trifluoromethylpyrimidine analogs as inhibitors of proline-rich tyrosine kinase 2 (PYK2) show reduced hERG activity DP Walker, MP Zawistoski, MA McGlynn, JC Li, DW Kung, PC Bonnette, ... Bioorganic & medicinal chemistry letters 19 (12), 3253-3258, 2009 | 85 | 2009 |
Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics WF Lau, JM Withka, D Hepworth, TV Magee, YJ Du, GA Bakken, ... Journal of computer-aided molecular design 25, 621-636, 2011 | 79 | 2011 |
2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo [d] imidazoles: Design and synthesis of a potent and isoform selective PKC-ζ inhibitor JI Trujillo, JR Kiefer, W Huang, A Thorarensen, L Xing, NL Caspers, ... Bioorganic & medicinal chemistry letters 19 (3), 908-911, 2009 | 78 | 2009 |
Evaluation and application of multiple scoring functions for a virtual screening experiment L Xing, E Hodgkin, Q Liu, D Sedlock Journal of computer-aided molecular design 18, 333-344, 2004 | 71 | 2004 |
Discovery of PH-797804, a highly selective and potent inhibitor of p38 MAP kinase SR Selness, RV Devraj, B Devadas, JK Walker, TL Boehm, RC Durley, ... Bioorganic & medicinal chemistry letters 21 (13), 4066-4071, 2011 | 67 | 2011 |
Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804 L Xing, HS Shieh, SR Selness, RV Devraj, JK Walker, B Devadas, ... Biochemistry 48 (27), 6402-6411, 2009 | 65 | 2009 |
Substituted pyridinones B Devadas, J Walker, S Selness, T Boehm, R Durley, R Devraj, B Hickory, ... US Patent App. 10/918,826, 2005 | 61 | 2005 |