General
Numer kat.	L1711
Opis produktu:
We applied Swiss-Model homology modeling to build all possible protein structures, including viral papain like protease (PLpro), main protease (3CLpro, also named 3-chymotrypsin-like protease), RNA-dependent RNA polymerase (RdRp), nsp16 (2′-O-methyltransferase, helicase), and RBD of Spike, etc. Further, we used these proteins and human ACE2 as targets to screen TargetMol libraries (7729 compounds) and Bioactive compound library (7647 compounds) by using Surflex-Dock in the Sybyl-X 2.0 package. To improve the virtual screening efficiency and reliability, we took three rounds of screening: 2 rounds of molecular docking virtual screening plus 1 round of manual screening. Finally, 362 compounds were selected into this library: Anti-COVID-19 compound library (CADD). These compounds have been widely reported in the literature to have the potential of anti-cancer, anti-bacterial, anti-inflammation, or anti-oxidation activity; or have other potential targets.
Product Size
Ilość w opakowaniu
Producent	Selleckchem.com