BIG DATA AND ARTIFICIAL INTELLIGENCE (AI) AS COMPUTATIONAL TOOLS IN THE DISCOVERY OF COMPOUNDS WITH MEDICINAL POTENTIAL

• DOI: https://doi.org/10.22533/at.ed.394122608011

• Palavras-chave: ......

• Keywords: Big data, Artificial intelligence, Chemical compounds, Medicinal potential.

• Abstract: The use of big data and artificial intelligence (AI) has been revolutionary across all fields, particularly in the search for new pharmacological prototypes for the pharmaceutical industry. The storage of large datasets, especially in the field of cheminformatics, has contributed significantly to the advancement of research focused on the design and synthesis of new drugs through molecular modeling and chemometrics. As a result, there has been a need to develop new algorithms and architectures to access these databases and meet the specific demands of the medical and chemical-pharmaceutical sectors, especially in terms of virtual and in silico screening.The emergence and development of learning neural networks and their variants, combined with extensive chemical and biological knowledge, as well as their associated datasets, have led to a paradigm shift in the way information is captured and stored in these fields. This review aims to briefly report on the role and advancements of big data, deep generative models (DGMs), and AI techniques in the molecular design of compounds with medicinal potential, exploring various algorithms and contributing to the development of drugs with greater therapeutic efficacy for disease treatment.