Using deep neural networks to explore chemical space

Martin Vogt
Expert Opinion on Drug Disc (2021).
Drug Design, Science Published: (Dec/2021)

The popularity and success of advanced AI methods like deep neural networks has led to novel ways for exploring chemical space. Their opaque nature poses challenges for model evaluation regarding novelty, uniqueness, and distribution of the chemical space covered. However, these methods also promise to be able to explore uncharted chemical space in novel ways that do not rely directly on structural similarity.