vhelibs

VHELIBS aims to ease the validation of binding site and ligand structure models using their electron density maps, in a semi-automatic way, classifying them based on their fit to their electron density (using RSR, RSCC and other properties) as "good" (all requirements met), "bad" (most requirements unmet) or "dubious" (few unmet requirements). After performing the automatic analysis and classification of a target"s binding site and ligand, it then enables the user to graphically review and compare them with their EDM in order to make it easier to properly classify any "dubious"-labelled structure or re-classify any other structure based on actual graphical fitting of the EDM with the model. VHELIBS aims to enable non-crystallographers and users with little or no crystallography knowledge to easily validate and use reliable structures in drug discovery and development. To that end, it features a Graphical User Interface (GUI) which makes it easy to tune the parameters for mor