USR-VS

USR-VS performs large-scale prospective ligand-based virtual screening by comparing 3D molecular shapes and pharmacophoric features to identify molecules similar to a query.

Key Features:

• Ultrafast screening: Processes approximately 93.9 million 3D conformers derived from 23.1 million purchasable molecules in about two seconds.
• Algorithms: Employs Ultrafast Shape Recognition (USR) and the pharmacophoric extension USRCAT for 3D similarity assessment.
• High-throughput hit prioritization and scaffold discovery: Ranks and returns the top 100 most similar molecules based on 3D shape and pharmacophoric similarity, facilitating identification of novel chemical scaffolds.

Scientific Applications:

• Lead identification: Identification of novel leads in drug discovery using ligand-based 3D similarity screening.
• Scaffold hopping and novelty discovery: Discovery of compounds with novel chemical scaffolds to support patentability, altered potency, or reduced toxicity relative to a query.
• Prospective activity finding: Prospective identification of molecules with previously unknown phenotypic or target activities.

Methodology:

Uses Ultrafast Shape Recognition (USR) and USRCAT, with USRCAT incorporating pharmacophoric features to enhance shape-based similarity assessment between the query and candidate 3D conformers.