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  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Journal of computer aided molecular design 8 (1994), S. 467-475 
    ISSN: 1573-4951
    Schlagwort(e): Drug design ; De novo design ; Protein-ligand complexes ; Enzyme inhibitors
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary There has been a rapid growth of interest in techniques for site-directed drug design, fuelled by the increasing availability of structural models of proteins of therapeutic importance, and by studies reported in the literature showing that potent chemical leads can be obtained by these techniques. Structure generation programs offer the prospect of discovering highly original lead structures from novel chemical families. Due to the fact that this technique is more-or-less still in its infancy, there are no case studies available that demonstrate the use of structure generation programs for site-directed drug design. Such programs were first proposed in 1986, and became commercially available in early 1992. They have shown their ability to reproduce, or suggest reasonable alternatives for, ligands in well-defined binding sites. This brief review will discuss the recent advances that have been made in the field of site-directed structure generation.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Journal of computer aided molecular design 3 (1989), S. 133-147 
    ISSN: 1573-4951
    Schlagwort(e): Automatic determination of clefts ; Drug design ; Binding sites ; Dihydrofolate reductase ; Trypsin ; Voronoi tessellation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary The automatic determination of atoms which comprise a cleft in a receptor is of great importance in computer-aided drug design. X-ray studies of ligand/receptor pairs show that the ligand is often located in a cleft so that this structural feature will indicate a putative binding site. This information can be used in the design of new drugs by database searching and by automatic structure generation. The methods presented in this paper will find the complete accessible surface in a slice through a receptor and also all the clefts and dimples in this surface, using the properties of the Voronoi tessellation of the receptor. Clefts and binding sites can now be determined quickly and without observer bias.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
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