J Chem Inf Model - Assay Related Target Similarity (ARTS) - chemogenomics approach for quantitative comparison of biological targets.

Tópicos

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{ detect(2391) sensit(1101) algorithm(908) }

Resumo

Computer-based chemogenomics approaches compare macromolecular drug targets based on their amino acid sequences or derived properties, by similarity of their ligands, or according to ligand-target interaction models. Here we present ARTS (Assay Related Target Similarity) as a quantitative index that estimates target similarity directly from measured affinities of a set of probe compounds. This approach reduces the risk of deducing artificial target relationships from mutually inactive compounds. ARTS implements a scoring scheme that matches intertarget similarity based on dose-response measurements. While all experimentally derived target similarities have a tendency to be data set-dependent, we demonstrate that ARTS depends less on the used data set than the commonly used Pearson correlation or Tanimoto index.

Resumo Limpo

computerbas chemogenom approach compar macromolecular drug target base amino acid sequenc deriv properti similar ligand accord ligandtarget interact model present art assay relat target similar quantit index estim target similar direct measur affin set probe compound approach reduc risk deduc artifici target relationship mutual inact compound art implement score scheme match intertarget similar base doserespons measur experiment deriv target similar tendenc data setdepend demonstr art depend less use data set common use pearson correl tanimoto index

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