Rapid site identification and ranking:
SiteMap can treat entire proteins to locate binding sites whose size, functionality, and extent of solvent exposure meet user specifications. SiteScore, the scoring function used to assess a site's propensity for ligand binding, accurately ranks possible binding sites to eliminate those not likely to be pharmaceutically relevant.
Integration with Glide:
SiteMap fits perfectly into the Schrödinger structure-based drug design work flow. Sites identified by SiteMap can easily be used to set up Glide grids for virtual screening experiments.
Site visualization tools:
SiteMap highlights regions within the binding site suitable for occupancy by hydrophobic groups or by ligand hydrogen-bond donors, acceptors, or metal-binding functionality. Distinguishing the different binding site sub-regions allows for ready assessment of a ligand's complementarity.
Tools for exploiting targets of opportunity:
Active site maps show where modifications to a ligand structure would be expected to promote binding.
