De Novo Generation and Identification of Novel Compounds with Drug Efficacy Based on Machine Learning.

ABSTRACT: One of the main challenges in small molecule drug discovery is finding novel chemical compounds with desirable activity. Traditional drug development typically begins with target selection, but the correlation between targets and disease remains to be further investigated, and drugs designed based on targets may not always have the desired drug efficacy. The emergence of machine learning provides a powerful tool to overcome the challenge. Herein, a machine learning-based strategy is developed for de novo generation of novel compounds with drug efficacy termed DTLS (Deep Transfer Learning-based Strategy) by using dataset of disease-direct-related activity as input. DTLS is applied in two kinds of disease: colorectal cancer (CRC) and Alzheimer's disease (AD). In each case, novel compound is

SUBMITTER: He D 

PROVIDER: S-EPMC10962488 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature