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In Computers in biology and medicine

Through the revolutionization of artificial intelligence (AI) technologies in clinical research, significant improvement is observed in diagnosis of cancer. Utilization of these AI technologies, such as machine and deep learning, is imperative for the discovery of novel anticancer drugs and improves existing/ongoing cancer therapeutics. However, building a model for complicated cancers and their types remains a challenge due to lack of effective therapeutics that hinder the establishment of effective computational tools. In this review, we exploit recent approaches and state-of-the-art in implementing AI methods for anticancer drug discovery, and discussed how advances in these applications need to be considered in the current cancer therapeutics. Considering the immense potential of AI, we explore molecular docking and their interactions to recognize metabolic activities that support drug design. Finally, we highlight corresponding strategies in applying machine and deep learning methods to various types of cancer with their pros and cons.

Pandiyan Sanjeevi, Wang Li


Artificial intelligence, Drug discovery, Machine learning, Molecular docking