Maximum common property: a new approach for molecular similarity.

ABSTRACT: The maximum common property similarity (MCPhd) method is presented using descriptors as a new approach to determine the similarity between two chemical compounds or molecular graphs. This method uses the concept of maximum common property arising from the concept of maximum common substructure and is based on the electrotopographic state index for atoms. A new algorithm to quantify the similarity values of chemical structures based on the presented maximum common property concept is also developed in this paper. To verify the validity of this approach, the similarity of a sample of compounds with antimalarial activity is calculated and compared with the results obtained by four different similarity methods: the small molecule subgraph detector (SMSD), molecular fingerprint based (OBabel_FP

SUBMITTER: Antelo-Collado A 

PROVIDER: S-EPMC7547443 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature