Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs

Abstract

The algorithmic concept used to assess the evolutionary relationship between protein sequences was adopted to the comparison of drug-like compounds. For this purpose, we have developed a method that uses the SMILES representation of the molecules to perform the corresponding pairwise alignment. The necessary exchange matrix was generated in an automated… (More)
DOI: 10.1021/ci8003418

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