Medicinal Chemistry

Computational Medicinal Chemistry to Target against Cancer

Abstract

You Youngjae*

Chemical biology and drug development are both hot on the subject of target deconvolution of phenotypic tests. Finding targets for chemicals that generate intriguing phenotypic readouts is the ultimate objective. To help with this process, numerous experimental and computational techniques have been developed. According to a commonly used computational method, potential targets for new active molecules are inferred based on how chemically similar those molecules are to substances that have activity against established targets. Using chemical cancer cell line screens as a model system for phenotypic tests, we offer a molecular scaffold-based alternative for similarity-based target deconvolution in this article. Analog series-based (ASB) scaffold, a new form of scaffold, was employed for substructure-based similarity assessment. Target assignment centred on ASB was compared to conventional scaffolds and compound-based similarity analyses.