Artificial intelligence in drug design: Towards augmented intelligence

Abstract

Drug development and research is a complex process that is often perceived as more of an art than a science. The many unknowns of human diseases, their complexity, the patient-to-patient response, and the huge size of the chemical space for finding potential drugs make decision-making in Medicinal Chemistry exceptionally demanding. For this reason, for decades and especially in recent years, computational models, and in particular artificial intelligence (AI) models in combination with their rational use (human intelligence and intuition based on experience), have been integrated into the drug design process. An overview and critique of recent examples of AI applications in drug design and development are provided here. A discussion of the concepts and computational approaches involved is given, and the possibilities and limitations of drug design using AI coupled with human reasoning are analyzed: augmented intelligence.