doi: 10.1016/s0960-894x(98)00444-2.
Templates for design of inhibitors for serine proteases: application of the program DOCK to the discovery of novel inhibitors for thrombin
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- PMID: 9873562
- DOI: 10.1016/s0960-894x(98)00444-2
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Templates for design of inhibitors for serine proteases: application of the program DOCK to the discovery of novel inhibitors for thrombin
Bioorg Med Chem Lett.
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Abstract
The program DOCK was used to search for novel inhibitors for alpha-thrombin. Four among the top twelve best scoring compounds from the Cambridge Structural Data Base inhibited this enzyme, and three of them inhibited alpha-thrombin in a competitive mode. These molecules are expected to serve as general templates for structural elaboration in targeting diverse serine proteases for selective inhibition.
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