SMARTSplus

SMARTSplus enables creation, visualization, comparison, and derivation of chemical substructure patterns using the SMARTS language to identify and manage problematic motifs such as PAINS in screening libraries.

Key Features:

• Visualization of SMARTS expressions: Provides visual representations of SMARTS expressions including node mappings to illustrate correspondences between patterns.
• Pattern comparison and subset analysis: Compares two SMARTS expressions to determine if one matches whenever the other does (subset relation) and to assess similarity.
• Novel SMARTS derivation: Derives new SMARTS patterns to support filtering of frequent hitters and problematic structural motifs from screening libraries.

Scientific Applications:

• High-throughput screening (HTS): Identification and exclusion of PAINS and other problematic motifs to improve the reliability of HTS screening libraries.
• Compound library curation and filtering: Design and refinement of SMARTS-based filters to remove frequent hitters and problematic substructures from screening collections.

Methodology:

SMARTSplus integrates a series of previously developed software tools to perform visualization, editing, creation, and computational comparison of SMARTS expressions and node mappings.