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Comparative Study
. 1995 Jun;9(3):269-82.
doi: 10.1007/BF00124457.

BUILDER v.2: improving the chemistry of a de novo design strategy

D C Roe  1 , I D Kuntz
Affiliations
Comparative Study

BUILDER v.2: improving the chemistry of a de novo design strategy

D C Roe et al. J Comput Aided Mol Des. 1995 Jun.

Abstract

Significant improvements have been made to the de novo drug design program BUILDER. The BUILDER strategy is to find molecule templates that bind tightly to 'hot spots' in the target receptor, and then generate bridges to join these templates. In this paper, the bridging algorithm has been further developed to improve the chemical sense and diversity of the bridges, as well as the robustness of the technique. The improved algorithm is then applied to rebuild known bridges in methotrexate and HIV protease. Finally, the entire BUILDER approach is tested by rebuilding methotrexate de novo.

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