Abstract

OVERVIEW OF MODERN DRUG DISCOVERY, DESIGN AND QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) MODELING

*Bhagwat S. Gabale, Seema P. Rathod, Ashlesha V. Rajale and Sunil S. Jaybhaye

ABSTRACT

Drug discovery is a complex, multifaceted process aimed at identifying new chemical or biomolecular entities for potential therapeutic use. This paper provides a comprehensive overview of drug discovery, drug design methodologies, including structure-based and ligand-based design, and QSAR modeling approaches for evaluating the biological activity of compounds. The workflow discussed includes disease identification, target validation, in vitro and in vivo studies, lead optimization, and clinical trials. Additionally, the paper explores QSAR parameters, methodologies, and the importance of QSAR in predicting drug properties. Challenges and future directions in mixture toxicity modeling and QSAR’s limitations are also examined.

Keywords: Drug discovery, QSAR (Quantitative Structure-Activity Relationship), Drug development, Lead optimization.