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Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors (1999)

Böhm, Hans-Joachim ; Banner, David W. ; Weber, Lutz

Springer

Journal of computer aided molecular design 13 (1999), S. 51-56

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ISSN: 1573-4951

Keywords: combinatorial ; de novo design ; docking ; scoring functions ; thrombin

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract A computational algorithm was used to design automatically novel thrombin inhibitors that are available from a single-step chemical reaction. The compounds do not contain amide bonds, are achiral and have a molecular weight below 400. Of the 10 compounds that were synthesized, five bind to thrombin with a Ki in the nanomolar range. Subsequent X-ray structure determination of the thrombin-inhibitor complex for the best compound (Ki=95 nM) confirms the predicted binding mode. The novel algorithm is applicable to a broad range of chemical reactions.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1008040531766

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