PharmMapper

PharmMapper identifies potential drug targets by reversed pharmacophore matching of query compounds against an in-house pharmacophore model database to map compounds to protein targets.

Key Features:

• Comprehensive Pharmacophore Database: The backend database encompasses 23,236 proteins, including 16,159 druggable pharmacophore models and 51,431 ligandable pharmacophore models, representing a sixfold expansion from prior versions.
• Reversed Pharmacophore Matching: Query compounds are matched against the pharmacophore model database to infer potential protein targets.
• Enhanced Coverage: Target annotations span 450 different indications and 4,800 molecular functions, increased from 110 indications and 349 molecular functions in the prior version.
• Statistically Meaningful Ranking: Identified targets are prioritized using standard scores to provide statistically meaningful ranking.

Scientific Applications:

• Target Identification: Identification of potential therapeutic targets for query compounds through pharmacophore-based matching.
• Drug Repurposing: Detection of novel targets for existing compounds to support drug repurposing efforts.
• Biological Interaction Mapping: Mapping pharmacophores to protein targets to explore complex biological interactions.
• Target Validation Support: Prioritization of candidate targets to streamline experimental target validation.

Methodology:

Reversed pharmacophore matching of query compounds against pharmacophores derived from complex crystal structures, with pharmacophores annotated to corresponding protein targets and ranked by standard scores.