Abstract

A UNIFIED FRAMEWORK FOR COMPUTER-AIDED DRUG DESIGN: INTEGRATION MOLECULAR DOCKING, AND ADMET PREDICTION

*Pranali J. Sabale, Vaishnavi S. Pawar, Sandhya P. Kadam, Dr. Prakash D. Jadhav, Prerana J. Sabale

Abstract

This review explores the integration of molecular docking, and also ADMET prediction in computer-aided drug design (CADD). It highlights how these computational methods enhance the drug discovery process, providing efficient and cost-effective strategies to predict drug behaviour, optimize pharmacokinetic properties, and identify promising drug candidates. Despite addressing several challenges, including the quality of datasets, the integration of these tools offers a synergistic framework that can significantly streamline drug design and development.

Keywords: CADD, Molecular docking, ADMET, Virtual screening.