Computational and Artificial Intelligence Techniques for Drug Discovery and Administration

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Modern techniques for drug discovery relay on multidisciplinary approaches that combine the advances in artificial intelligence, combinatorial methods, mathematical techniques, computational quantum and molecular dynamics techniques, molecular docking, hybrid techniques, and target based therapeutic techniques in order to assist medicinal chemists and synthetic chemists in their efforts to discover new drugs. In the current overview, we have outlined primarily in silico and mathematical techniques for computer assisted drug discovery. In particular we focus on combinatorial cum topological methods, quantum chemical, docking and molecular dynamics methods, nanomaterials, and artificial intelligence methods shape perception, radiomics, proteomics and genomics for aiding drug discovery. We consider specific cases of ovarian cancer, toxicological studies, hepatitis type(c) viral infections, and neurodegenerative diseases. We also consider holistic approaches that include bioactives and natural products in drug discovery. We provide an overview of mathematical modelling methods and artificial intelligence tools to facilitate detection, progression, administration and in design of tailor-made target therapies based on AI. Furthermore, the use of topological indices for structure-activity relations, combinatorial and graph and group theoretical tools including for phylogenetic trees is also emphasized. The current overview encompasses a multidisciplinary and multidirectional content including computer-assisted artificial intelligence techniques for target based drug discovery and delivery.