High-Throughput parallel blind Virtual Screening using BINDSURF.

ABSTRACT:

Background

Virtual Screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. Most VS methods suppose a unique binding site for the target, usually derived from the interpretation of the protein crystal structure. However, it has been demonstrated that in many cases, diverse ligands interact with unrelated parts of the target and many VS methods do not take into account this relevant fact.

Results

We present BINDSURF, a novel VS methodology that scans the whole protein surface in order to find new hotspots, where ligands might potentially interact with, and which is implemented in last generation massively parallel GPU hardware, allowing fast processing of large ligand databases.

Conclusions

BINDSURF is an efficie

SUBMITTER: Sanchez-Linares I 

PROVIDER: S-EPMC3504923 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature