Molecular Representations for Drug Discovery

Explore molecular representations for drug discovery in this conference talk by Djork-Arné Clevert from Valence Labs. Delve into QSAR modeling, latent representations for chemistry, bioactivity modeling, and proteochemometric modeling. Learn about Griinif.ai's human-in-the-loop approach and de-novo design with phenotypic screens. Examine molecular inverse problems and their applications in drug discovery. Gain insights from the Q&A session following the presentation. Connect with the speaker and other attendees through the provided Slack invitation link for further discussions on molecular machine learning in drug discovery.

- Intro
- Background QSAR Modeling + Molecular Representations
- A Latent Representation for Chemistry
- Bioactivity Modeling
- Proteochemometric Modeling
- Griinif.ai: Human-in-the-loop
- De-novo Design with Phenotypic Screens
- Molecular Inverse Problems
- Conclusion
- Q+A