Warning: The NCBI web site requires JavaScript to function. more...
Generate a file for use with external citation management software.
Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, C.P. 26077, 05513-970 São Paulo, SP, Brazil.
Some unexpected promiscuous inhibitors were observed in a virtual screening protocol applied to select cruzain inhibitors from the ZINC database. Physical-chemical and pharmacophore model filters were used to reduce the database size. The selected compounds were docked into the cruzain active site. Six hit compounds were tested as inhibitors. Although the compounds were designed to be nucleophilically attacked by the catalytic cysteine of cruzain, three of them showed typical promiscuous behavior, revealing that false positives are a prevalent concern in VS programs.
Your browsing activity is empty.
Activity recording is turned off.
Turn recording back on