Electronic Resource
Springer
Journal of computer aided molecular design
3 (1989), S. 133-147
ISSN:
1573-4951
Keywords:
Automatic determination of clefts
;
Drug design
;
Binding sites
;
Dihydrofolate reductase
;
Trypsin
;
Voronoi tessellation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01557724
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