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Computer-Aided Drug Design, Synthesis, and Evaluation of New Anti-Cancer Drugs

Year: 2025
Type: article
Abstract: Computer-aided drug design (CADD) has become a transformative tool in the discovery, synthesis, and evaluation of new anti-cancer drugs. By leveraging advanced computational techniques, CADD enables the efficient identification of potential drug candidates by simulating the interactions between drugs and biological targets, optimizing molecular structures, and predicting drug properties such as absorption, distribution, metabolism, excretion, and toxicity (ADMET). The integration of artificial intelligence (AI) and machine learning (ML) further accelerates the design of novel therapeutic molecules, allowing for the identification of drug-like compounds with enhanced efficacy and reduced side effects. Drug synthesis, guided by computational predictions, facilitates the rapid creation of large compound libraries, while high-throughput screening identifies candidates for further testing. Evaluation of these drug candidates involves rigorous in vitro and in vivo testing, focusing on mechanisms such as apoptosis induction, cell cycle regulation, and DNA repair inhibition. Personalized medicine approaches, enabled by genomic data integration, allow for tailored therapies that target specific genetic mutations in cancer cells. As CADD evolves, the future of cancer drug development promises more precise, effective, and targeted treatments, with the potential to overcome challenges such as drug resistance and tumor heterogeneity. This paper explores the critical role of CADD in modern anti-cancer drug discovery, highlighting its impact on improving the speed, efficiency, and accuracy of developing innovative cancer therapies.
DOI: 10.5281/zenodo.15004257
Author: Sachin Wankhede1, Komal Bonde2, Chetan Kedari 3, Wavhal Ramesh4, Akash Tiwari5, Pratiksha Patil6*
Language: English
Open Access status: green
OpenAlex ID: W6949372214
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