Artificial intelligence in molecular de novo design: Integration with experiment.

ABSTRACT

In this mini review, we capture the latest progress of applying artificial intelligence (AI) techniques based on deep learning architectures to molecular de novo design with a focus on integration with experimental validation. We will cover the progress and experimental validation of novel generative algorithms, the validation of QSAR models and how AI-based molecular de novo design is starting to become connected with chemistry automation. While progress has been made in the last few years, it is still early days. The experimental validations conducted thus far should be considered proof-of-principle, providing confidence that the field is moving in the right direction.