In Silico Modeling of FDA-Approved Drugs for Discovery of Anti-Cancer Agents: A Drug-Repurposing Approach

Abstract The drug-repurposing approach has become an attractive area of research in drug-discovery programs due to its concise and rapid drug-development process. Several in silico drug-repurposing strategies have emerged in the current era, enabling rapid progress in this field. Many repurposed uses of drugs for new conditions have been discovered and clinically approved. Different anticancer drugs cause severe adverse effects to the cancer patients. Thus a non-anticancer drug showing activity against cancer would be an effective alternative treatment for cancer patients. Further, drugs with other indications but less-severe side effects can be investigated for their repurposability in cancer. Available computational power, tools, and databases make the drug-repurposing technique much faster and conserves valuable resources. In this chapter, we provide a comprehensive overview of the different in silico strategies adopted for repurposing, and its validation along with their respective case studies, describing in detail the computational trends adopted for effective drug repurposing in cancer disease.