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BACOMP--database of bioactive compounds for structure-activity relationship
International Journal of Bio-Medical Computing
|January 1, 1986
Summary
The BACOMP database facilitates structure-activity relationship (SAR) studies by organizing chemical structures and biological activities. This system aids in developing predictive models for compound bioactivity.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Database Management
Background:
- Structure-activity relationship (SAR) investigations are crucial for drug discovery.
- Microcomputer-based databases offer efficient data management for SAR studies.
Purpose of the Study:
- To present the BACOMP database for SAR investigations.
- To describe the design, models, and facilities of a microcomputer-based SAR database.
Main Methods:
- Utilized MICRO-SETOR network database management system on a BK-1300 microcomputer.
- Employed a SAR-oriented language for computer representation of chemical structures.
- Developed interactive software for data capture, editing, retrieval, and processing.
Main Results:
- The BACOMP database stores chemical structures, biological activities, and related information for bioactive compounds.
- Included 12 information retrieval functions and 8 data processing functions for structural analysis and similarity estimation.
- Software developed in FORTRAN IV and MACRO assembly language with interactive menus and hardcopy output.
Conclusions:
- The BACOMP database provides a valuable resource for SAR studies.
- The system supports the development of predictive methods for biological activity.
- Microcomputer-based databases are effective tools for managing and analyzing chemical and biological data.