Improving Virtual Screening using PELE for induce-fit.

2018 edition

Jelisa Iglesias

The discovery of a drug is a long and expensive process with high attrition rates, only 1 out of 5.000 compounds makes it to the market. We want to improve this low success rate by improving the┬á initial step in the process: the Virtual Screening (VS). The VS consists on the in silico screening of thousands or millions of compounds in order to find potential drug candidates. We want to improve the results of VS by using the group’s simulation software PELE to account for the induce-fit effect (the changes in the target conformation upon binding of the compound).