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Three-dimensional molecular modeling and drug design.

P Gund, J D Andose, J B Rhodes

    Science (New York, N.Y.)
    |June 27, 1980
    PubMed
    Summary
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    Molecular shape is crucial for biological activity, as explained by drug-receptor theory. Computer-assisted molecular modeling aids in understanding drug structure and properties for various therapeutic applications.

    Area of Science:

    • Medicinal Chemistry
    • Computational Chemistry
    • Pharmacology

    Background:

    • Drug-receptor theory highlights the significance of molecular three-dimensional structure for biological activity.
    • Understanding molecular shape is fundamental to designing effective therapeutic agents.

    Purpose of the Study:

    • To discuss the importance of molecular shape in biological activity.
    • To describe a computer-assisted molecular modeling system.
    • To illustrate the system's applications in drug discovery.

    Main Methods:

    • Utilized drug-receptor theory to explain structure-activity relationships.
    • Described a computer-assisted molecular modeling system for molecular structure generation, storage, and analysis.
    • Employed the system to determine preferred molecular conformation and compare molecular shapes.

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  • Computed molecular properties using the modeling system.

    • Main Results:

    • Demonstrated that molecular shape is a critical determinant of biological activity.
    • Showcased the utility of the computer-assisted molecular modeling system for various tasks.
    • Successfully applied the system to studies involving anti-inflammatory drugs, somatostatin-like compounds, and dihydrofolate reductase inhibitors.

    Conclusions:

    • Computer-assisted molecular modeling is a valuable tool in drug discovery and development.
    • The system facilitates the understanding of molecular interactions and properties.
    • The described system has broad applicability in medicinal chemistry research.