| Structure-based classification predicts drug response in EGFR-mutant NSCLC JP Robichaux, X Le, RSK Vijayan, JK Hicks, S Heeke, YY Elamin, HY Lin, ... Nature 597 (7878), 732-737, 2021 | 302 | 2021 |
| Conformational Analysis of the DFG-Out Kinase Motif and Biochemical Profiling of Structurally Validated Type II Inhibitors. RSK Vijayan, P He, V Modi, Duong-Ly KC, H Ma, JR Peterson, D RL Jr, ... J Med Chem, 2014 | 235 | 2014 |
| Pan-cancer landscape and analysis of ERBB2 mutations identifies poziotinib as a clinically active inhibitor and enhancer of T-DM1 activity JP Robichaux, YY Elamin, RSK Vijayan, MB Nilsson, L Hu, J He, F Zhang, ... Cancer Cell 36 (4), 444-457. e7, 2019 | 174 | 2019 |
| Enhancing preclinical drug discovery with artificial intelligence RSK Vijayan, J Kihlberg, JB Cross, V Poongavanam Drug discovery today 27 (4), 967-984, 2022 | 104 | 2022 |
| Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors JD Bauman, D Patel, SF Baker, RSK Vijayan, A Xiang, AK Parhi, ... ACS chemical biology 8 (11), 2501-2508, 2013 | 98 | 2013 |
| Detecting allosteric sites of HIV-1 reverse transcriptase by X-ray crystallographic fragment screening JD Bauman, D Patel, C Dharia, M Fromer, S Ahmed, Y Frenkel, ... Journal of Medicinal Chemistry, 2013 | 95 | 2013 |
| Poziotinib for EGFR exon 20-mutant NSCLC: Clinical efficacy, resistance mechanisms, and impact of insertion location on drug sensitivity YY Elamin, JP Robichaux, BW Carter, M Altan, H Tran, DL Gibbons, ... Cancer Cell 40 (7), 754-767. e6, 2022 | 80 | 2022 |
| Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV protease N Deng, S Forli, P He, A Perryman, L Wickstrom, RSK Vijayan, ... The Journal of Physical Chemistry B 119 (3), 976-988, 2015 | 71 | 2015 |
| 3-Hydroxyquinolin-2(1H)-ones As Inhibitors of Influenza A Endonuclease HY Sagong, A Parhi, JD Bauman, D Patel, RSK Vijayan, K Das, E Arnold, ... ACS medicinal chemistry letters 4 (6), 547-550, 2013 | 65 | 2013 |
| Structural propensities of kinase family proteins from a Potts model of residue co‐variation A Haldane, WF Flynn, P He, RSK Vijayan, RM Levy Protein Science 25 (8), 1378-1384, 2016 | 59 | 2016 |
| Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies P Manoharan, RSK Vijayan, N Ghoshal Journal of Computer-Aided Molecular Design 24, 843-864, 2010 | 46 | 2010 |
| Phenyl substituted 3-hydroxypyridin-2 (1H)-ones: inhibitors of influenza A endonuclease AK Parhi, A Xiang, JD Bauman, D Patel, RSK Vijayan, K Das, E Arnold, ... Bioorganic & medicinal chemistry 21 (21), 6435-6446, 2013 | 43 | 2013 |
| Hybrid structure-based virtual screening protocol for the identification of novel BACE1 inhibitors RSK Vijayan, M Prabu, NM Mascarenhas, N Ghoshal Journal of chemical information and modeling 49 (3), 647-657, 2009 | 28 | 2009 |
| Combinatorial library enumeration and lead hopping using comparative interaction fingerprint analysis and classical 2D QSAR methods for seeking novel GABAA α3 modulators RSK Vijayan, I Bera, M Prabu, S Saha, N Ghoshal Journal of chemical information and modeling 49 (11), 2498-2511, 2009 | 24 | 2009 |
| Discovery of Safe and Orally Effective 4-Aminoquinaldine Analogues as Apoptotic Inducers with Activity against Experimental Visceral Leishmaniasis P Palit, A Hazra, A Maity, RSK Vijayan, P Manoharan, S Banerjee, ... Antimicrobial Agents and Chemotherapy 56 (1), 432-445, 2012 | 22 | 2012 |
| Molecular dynamics study of HIV‐1 RT‐DNA‐nevirapine complexes explains NNRTI inhibition and resistance by connection mutations RSK Vijayan, E Arnold, K Das Proteins: Structure, Function, and Bioinformatics 82 (5), 815-829, 2014 | 21 | 2014 |
| Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015 N Deng, WF Flynn, J Xia, RSK Vijayan, B Zhang, P He, A Mentes, ... Journal of computer-aided molecular design 30, 743-751, 2016 | 20 | 2016 |
| Crystal structures of an archaeal thymidylate kinase from Sulfolobus tokodaii provide insights into the role of a conserved active site Arginine residue A Biswas, A Shukla, RSK Vijayan, J Jeyakanthan, K Sekar Journal of structural biology 197 (3), 236-249, 2017 | 18 | 2017 |
| Binding energy distribution analysis method: Hamiltonian replica exchange with torsional flattening for binding mode prediction and binding free energy estimation A Mentes, NJ Deng, RSK Vijayan, J Xia, E Gallicchio, RM Levy Journal of chemical theory and computation 12 (5), 2459-2470, 2016 | 15 | 2016 |
| Modeling the Closed and Open State Conformations of the GABAA Ion Channel - Plausible Structural Insights for Channel Gating RSK Vijayan, N Trivedi, SN Roy, I Bera, P Manoharan, PV Payghan, ... Journal of chemical information and modeling 52 (11), 2958-2969, 2012 | 15 | 2012 |
Kalyan DasCanada Excellence Research Chair & Professor, University of Alberta; Professor, KU Leuven, BelgiumBestätigte E-Mail-Adresse bei kuleuven.be
