Autonomous high-throughput screening technology for accelerating drug molecule discovery and synthesis

Abstract

<p indent="0mm">The discovery and synthesis of pharmaceutical small molecules is one of the important decisive steps in the process of new drug research and development. The traditional small molecule design and synthesis methods, however, is becoming increasingly difficult to meet the iteration and development speed of new drug molecules in modern human society. The recent emergence of chemical artificial intelligence and high-throughput screening (HTS) technology is a new direction to break through the bottleneck of traditional research and development efficiency. This review will focus on the development status of automatic HTS device driven by artificial intelligence decision algorithm, mainly including: (1) High-throughput screening device technology. Batch and flow HTS modes, reaction process intensification for HTS screening, and the analytical characterization technology for HTS are discussed. (2) Intelligent decision-making algorithm for driving HTS, discussing the autonomous decision algorithms for driving the automation device to realize intelligent autonomous exploration, target property optimization and high-quality experimental data generation. Finally, this review will discuss how to further develop intelligent HTS technology to accelerate the synthesis of pharmaceutical molecules in the future.