DockIt

Purpose

Automated, high-throughput docking of small molecules vs. macromolecular targets for applications in combinatorial chemistry, virtual library screening and design, and target identification. DockIt rapidly docks small ligands with complete conformational flexibility into a binding site. Why use DockIt?

Features

Small molecule databases can be screened without needing to precalculate 3D-coordinates, since only a 2D SMILES representation of the small molecule is required.
DockIt generates conformations directly into binding site spheres using distance geometry for intraligand and ligand-sphere interactions, followed by a simple molecular mechanics approach (or other functions) for ligand-site interactions.
User-selectable scoring functions are provided for ranking docked molecules: Energy, PLP and PMF.
DockIt requires approximately 30 seconds per molecule.
DockIt is available in a parallel version (using PVM) which works well for SMP or loosely coupled clusters.

For further information on DockIt, see the online documentation.

	Home News Products DockIt Magnet Luna Cabinet Support Contact Search		DockIt Purpose Automated, high-throughput docking of small molecules vs. macromolecular targets for applications in combinatorial chemistry, virtual library screening and design, and target identification. DockIt rapidly docks small ligands with complete conformational flexibility into a binding site. Why use DockIt? Features Small molecule databases can be screened without needing to precalculate 3D-coordinates, since only a 2D SMILES representation of the small molecule is required. DockIt generates conformations directly into binding site spheres using distance geometry for intraligand and ligand-sphere interactions, followed by a simple molecular mechanics approach (or other functions) for ligand-site interactions. User-selectable scoring functions are provided for ranking docked molecules: Energy, PLP and PMF. DockIt requires approximately 30 seconds per molecule. DockIt is available in a parallel version (using PVM) which works well for SMP or loosely coupled clusters. For further information on DockIt, see the online documentation.