Artificial Intelligence in Organic Chemistry: Transforming Reaction Prediction, Design, and Drug Discovery

Artificial Intelligence (AI) is changing the field of organic chemistry by improving prediction, optimization, and automation in different processes. Machine learning-based models are speeding up the processes of molecular design, optimization of chemical reactions, or forecasting the properties and toxicity of the compound faster and more accurately than ever before. The AI in drug discovery supports virtual screening, lead optimization, and predictions of ADMET, saves on time and cost of novel therapeutic development. Also, AI is automating the synthesis processes, making it possible to optimize closed-loop and autonomous labs. With the further development of AI technologies, it is guaranteed that they will transform the way chemist’s research and work, making them faster to innovate, more efficient, and allowing them to find new molecules and materials.