EDULISS

EDULISS provides a relational database that stores and manages structural, physicochemical, and pharmacophoric properties of over 4 million commercially available small molecules from 28 suppliers to support virtual screening and drug-discovery analyses.

Key Features:

• Database content: Contains over 4 million commercially available compounds sourced from 28 suppliers.
• 3D conformer storage: Stores a single 3D conformer for each compound.
• Calculated descriptors: Stores more than 1600 calculated molecular descriptors representing structural, physicochemical, and pharmacophoric properties.
• Unique compound recognition: Identifies distinct molecules using small subgroups of the calculated descriptors to avoid exhaustive comparisons.
• Pre-calculated bit-string descriptors: Stores many shape and distance descriptors as pre-calculated bit strings to accelerate searches.
• Similarity search and pharmacophore mapping: Enables fast similarity searches and pharmacophore mapping using the pre-calculated descriptors.
• Ligand-based selection: Supports extraction of groups of molecules based on selected descriptor features for ligand-focused analyses.

Scientific Applications:

• Virtual screening: Enables retrieval and ranking of compounds based on descriptor similarity and pharmacophore features.
• Lead optimization: Supports selection and comparison of analogs using calculated descriptors to guide optimization.
• Structure–activity relationship (SAR) studies: Facilitates SAR analysis through descriptor-based comparisons across compound sets.
• Identification of related compound families: Identifies families of related compounds that share specific structural or biophysical characteristics for biological testing.

Methodology:

Stores one 3D conformer per compound; calculates over 1600 molecular descriptors; uses small subgroups of calculated descriptors for unique compound recognition; and stores many shape and distance descriptors as pre-calculated bit strings to enable fast similarity searches and pharmacophore mapping.