BINDSURF
GPU-accelerated whole-protein-surface virtual screening.
About
BINDSURF docks each ligand of a library to the whole surface of a target protein, without assuming the location of the binding site. It returns information on potential binding sites and ligand poses ranked by scoring.
Built from scratch by the group on GPU architectures, BINDSURF can pre-screen large compound databases at speeds well beyond CPU-only methods, and its output can guide subsequent detailed virtual screening (MD, multiscale simulation).
Key features
Whole-protein-surface docking
No prior knowledge of the binding pocket required — useful for orphan targets.
GPU acceleration
All-atom docking on commodity GPUs, designed for throughput.
Pre-screening of large libraries
Fast first-pass for compound databases of millions of molecules.
Access
HPC suite
Request access by email
Academic use on request · commercial licence available
mailto:hperez@ucam.edu?subject=BINDSURF%20access →Cite this tool
High-Throughput parallel blind Virtual Screening using BINDSURF