P-Novo (v1a) in DS255/PP75 performs fast enumerations from core, followed by core-constrained docking using pharmacophore and further CHARMm refinement.

Please specify below objects to set up the job:
• A receptor
• An 3D core molecule inside receptor
• A list of attachment points (R groups) in the core
• A set of ligands (a fragment library) for each above attachment point
• An attachment point definition for each set of ligands (e.g. Fluorine atoms)

This protocol automates the entire workflow including:
-- Enumerate compounds from core and fragments
-- Convert core to pharmacophore model
-- Run CDocker with pharmacophore-based constraints
-- Perform in-situ minimization on top poses
-- Score minimized top poses with CHARMm gbsa scoring

This protocol can be run from either DS or PP. It is not officially supported by Accelrys' R&D. Thanks Sumeet Salaniwal for the custom component that converts core molecule to substructure querie.