Deep Learning in Structure-Based Drug Design.

Computational methods play an increasingly important role in drug discovery. Structure-based drug design (SBDD), in particular, includes techniques that take into account the structure of the macromolecular target to predict compounds that are likely to establish optimal interactions with the binding site. The current interest in machine learning algorithms based on deep neural networks encouraged the application of deep learning to SBDD related problems. This chapter covers selected works in this active area of research.