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| - Defining Privileged Reagents Using Subsimilarity Comparison
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| - We have developed a new method for assigning a drug-like score to reagents. This algorithm uses topologicaltorsion (TT) 2D descriptors to compute the subsimilarity of any given reagent to a substructural element ofany compound in the CMC. The utility of this approach is demonstrated by scoring a test set of reagentsderived from the “Comprehensive Survey of Combinatorial Library Synthesis: 2000” (J. Comb. Chem.).R-groups were extracted from the most-active compounds found in each of the reviewed libraries, and thedistribution of the subsimilarity scores for these monomers were compared to the ACD. This comparisonshowed a dramatic shift in the distribution of the JCC R-group subset toward higher subsimilarity scores incomparison to the entire ACD database. The ACD was also used to examine the relationship betweenmolecular weight and various subsimilarity scoring algorithms. This analysis was used to derive a subsimilarityscore that is less biased by molecular weight.
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