Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization.

ABSTRACT:

Background

Structure-based virtual screening techniques can help to identify new lead structures and complement other screening approaches in drug discovery. Prior to docking, the data (protein crystal structures and ligands) should be prepared with great attention to molecular and chemical details.

Results

Using a subset of 18 diverse targets from the recently introduced DEKOIS 2.0 benchmark set library, we found differences in the virtual screening performance of two popular docking tools (GOLD and Glide) when employing two different commercial packages (e.g. MOE and Maestro) for preparing input data. We systematically investigated the possible factors that can be responsible for the found differences in selected sets. For the Angiotensin-I-converting enzyme dataset, prepa

SUBMITTER: Ibrahim TM 

PROVIDER: S-EPMC4450982 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature