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DiSCuS: an open platform for (not only) virtual screening results management.
Maciej Wójcikowski1, Piotr Zielenkiewicz, Paweł Siedlecki
1Institute of Biochemistry and Biophysics PAS , Pawińskiego 5a, 02-106 Warsaw, Poland.
Journal of Chemical Information and Modeling
|December 25, 2013
Summary
DiSCuS (Database System for Compound Selection) aids researchers by storing and validating ligand-receptor complexes from virtual screening. It offers powerful search tools for selecting compounds for drug discovery and development.
Area of Science:
- Computational chemistry
- Cheminformatics
- Drug discovery
Background:
- High-throughput virtual screening (HTVS) generates large datasets of potential drug candidates.
- Selecting promising compounds from HTVS results requires efficient data management and validation tools.
Purpose of the Study:
- To introduce DiSCuS (Database System for Compound Selection), a system designed to facilitate compound selection post-HTVS.
- To provide tools for validating ligand-receptor complexes and enable efficient searching of screening results.
Main Methods:
- DiSCuS stores ligand-receptor complexes generated by external software.
- It integrates validation tools including scoring functions, energy contributions, and medicinal chemistry features.
- The system incorporates advanced search and filtering capabilities with logical operators.
Main Results:
- DiSCuS enables storage and validation of molecular complexes.
- It supports multiple receptor targets for single ligands, facilitating selectivity studies.
- Powerful search functionalities allow for efficient compound filtering and selection.
Conclusions:
- DiSCuS streamlines the compound selection process after HTVS.
- The system enhances drug discovery research by providing robust tools for data analysis and compound prioritization.
