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Alignment of molecules by weighted field fit considering active shape

Dove, Stefan



Abstract

A systematic investigation of the advantages, drawbacks, and rules of the new weighted field fit method was presented and compared with other weighting approaches. The TAPA training and test series of benzamide type trypsin, thrombin, and factor Xa inhibitors, whose original alignment roughly reflects a common binding site of the three serine proteases, provide sufficient data for this goal. ...

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