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BACOMP--database of bioactive compounds for structure-activity relationship.

I K Pajeva, Z C Lateva, G V Dimitrov

    International Journal of Bio-Medical Computing
    |January 1, 1986
    PubMed
    Summary
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    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:

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    • 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.