The phases of drug discovery and development, starting with drug design and moving through crucial clinical trials to clinical practice, are being revolutionized by machine learning techniques. A more sophisticated kind of learning is machine learning (ML), which may be used to identify patterns in the solutions to solve current problems and learn to solve unsolved problems in future. Following the pre-processing of the necessary data, the objective is to learn from the data and identify patterns. The results can then be obtained by applying the patterns found to a different dataset. In general, when using larger, more agile data samples on high-dimensional datasets, ML algorithms can make predictions that are more accurate. Along with the rapid development of bioinformatics, there has been a significant global evolution in drug discovery and design technologies over the past ten years. Various artificial intelligence and machine learning (ML) methodologies have been used in drug discovery and design, leading to changes in all of their stages, including the time-consuming drug-target interaction (DTI) prediction and medicines and compounds discrimination. © 2023 Elsevier B.V., All rights reserved.