An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
It addresses the need for a detailed overview of AI methods in drug design for researchers, but it is incremental as it complements existing literature reviews.
This survey tackles the lack of comprehensive summaries of recent AI applications in drug design by providing an in-depth review of 42 applications, including 13 using graph neural networks for property prediction and 29 using reinforcement learning or generative models for molecule generation and optimization, with 60 additional applications briefly summarized.
As a promising tool to navigate in the vast chemical space, artificial intelligence (AI) is leveraged for drug design. From the year 2017 to 2021, the number of applications of several recent AI models (i.e. graph neural network (GNN), recurrent neural network (RNN), variation autoencoder (VAE), generative adversarial network (GAN), flow and reinforcement learning (RL)) in drug design increases significantly. Many relevant literature reviews exist. However, none of them provides an in-depth summary of many applications of the recent AI models in drug design. To complement the existing literature, this survey includes the theoretical development of the previously mentioned AI models and detailed summaries of 42 recent applications of AI in drug design. Concretely, 13 of them leverage GNN for molecular property prediction and 29 of them use RL and/or deep generative models for molecule generation and optimization. In most cases, the focus of the summary is the models, their variants, and modifications for specific tasks in drug design. Moreover, 60 additional applications of AI in molecule generation and optimization are briefly summarized in a table. Finally, this survey provides a holistic discussion of the abundant applications so that the tasks, potential solutions, and challenges in AI-based drug design become evident.