Identifying High-Quality Leads among Screened Anticancerous Compounds Using SMILES Representations.

ABSTRACT: Cancer is a lethal disease that affects numerous people worldwide. Chemotherapy stands as one of the most effective treatment regimens to combat cancer. Nevertheless, anticancer drugs face a high failure rate due to safety and efficacy issues. Drug failure could be subdued by instigating drug leads with reduced toxicity and enhanced efficacy. Computer-aided drug discovery endorses drug leads in manoeuvring protein and ligand structures or representations. Simplified molecular input line entry system (SMILES) is a linear notation representing the three-dimensional structure of a molecule using symbols and alphanumeric characters. SMILES representation hoards rings and scaffold structures in its depiction. Mining ring and scaffold patterns from molecular SMILES would assist in ascertaining b

SUBMITTER: Peter SC 

PROVIDER: S-EPMC11256111 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature