EVOLUTION OF COMPUTER-AIDED DRUG DESIGN: EMERGING TECHNOLOGIES AND FUTURE OPPORTUNITIES IN DRUG DISCOVERY

AbstractBackground: The process of drug discovery and development is complex and costly, withincreasing expenses and extended timelines. Computer-Aided Drug Design [CADD] hasemerged as a transformative approach to address these challenges, leveraging computationalmethods to streamline and enhance drug discovery.Objective: This review aims to explore the evolution, current applications, and futureprospects of CADD in pharmaceutical research, focusing on its impact on drug discovery anddevelopment processes.Methods: A comprehensive review of the primary CADD methodologies, includingStructure-Based Drug Design [SBDD] and Ligand-Based Drug Design [LBDD], is presented.The abstract also discusses advancements in virtual screening, molecular docking, andpredictive modeling, highlighting recent improvements in data management, algorithmdevelopment, and computational tools.Results: CADD techniques have significantly reduced drug discovery costs and timeframesby enabling efficient exploration of chemical spaces and prediction of drug-targetinteractions. Virtual screening and docking methodologies have improved the identificationof promising drug candidates, while predictive tools for ADMET profiling have enhanced thesafety and efficacy of potential drugs.Conclusion: CADD has become integral to modern drug discovery, offering substantialadvantages over traditional methods. With ongoing advancements in computationaltechnology and data analysis, CADD is poised to further revolutionize drug development,leading to the discovery of safer and more effective therapeutic agents. Future prospectsinclude the integration of machine learning and big data analytics to enhance drug designprecision and efficiency.