P Mukherjee, P Desai, L Ross, EL White… - Bioorganic & medicinal …, 2008 - Elsevier
… (b) non-peptidic small molecule based inhibitors identified … inhibitors of SARS-3CL pro , we conducted a structure-based … whether the inhibitors identified in this virtualscreening show …
TM Musyoka, AM Kanzi, KA Lobb… - Journal of …, 2016 - Taylor & Francis
… up a reliable integrated virtualscreening workflow comprising of … different interactions with potential inhibitors were identified. … , which could be important for inhibitor design; (ii) out of the …
W Xu, G Chen, OW Liew, Z Zuo, H Jiang… - Bioorganic & medicinal …, 2009 - Elsevier
… However, few non-peptidicinhibitors were reported and none of the … virtualscreening in combination with bioassay resulted in identification of multiple novel non-peptide inhibitors of …
S Bandaru, D Ponnala, C Lakkaraju… - Asian Pacific Journal …, 2015 - researchgate.net
… The present study highlights virtualscreening strategies in identification of high affinity small molecule non-peptidicinhibitors. Nutlin3A and RG7112 belonging to compound class of Cis…
T Steindl, C Laggner, T Langer - Journal of chemical information …, 2005 - ACS Publications
… similarities of known nonpeptidic HRV 3CP inhibitors as well as … These virtualscreening processes were focused on … HRV 3CP inhibitor DB consisting of 30 peptidic and nonpeptidic …
F Shah, P Mukherjee, J Gut, J Legac… - Journal of chemical …, 2011 - ACS Publications
… (43, 44) As a part of our efforts to discover nonpeptidic reversible inhibitors of FP-2, we conducted SBVS against the crystal structure of FP-2 (PDB code: 2GHU) (45) using the Glide …
PV Desai, A Patny, Y Sabnis, B Tekwani… - Journal of medicinal …, 2004 - ACS Publications
… Virtualscreening was performed in an attempt to identify novel druglike nonpeptideinhibitors of parasitic cysteine proteases. The ChemBridge database consisting of approximately 241 …
Y Li, G Nan, X Hou, Y Yan, Y Yang, Y Yang, K Li… - European Journal of …, 2023 - Elsevier
… non-peptidic immunoproteasome inhibitors as potential treatment for IPF. A structure-based virtualscreening … interaction mode of VS-7 proceeded, and a potent β5i inhibitor 54 (IC 50 …
Y Hu, S Li, F Liu, L Geng, X Shu, J Zhang - Bioorganic & Medicinal …, 2015 - Elsevier
… inhibitors … inhibitors with better efficacy are still urgently needed. The objective of this study was to identify novel leads as potential allosteric inhibitors of CDK2 via virtualscreening …