Transformer Retrosynthesis
In drug discovery, there are two main approaches to hit finding: 1) virtual screening of existing...
ZONTAL Blog
Information on digital transformation for life sciences organizations
Keep up with the latest from ZONTAL by checking out our blog posts. Here we discuss ideas, events, and exciting product developments.
Perspective: Interaction networks and AI for structure-based drug discovery
Many of our recent blog posts have dealt with physical modeling of small molecules and proteins....
Solving Inverse Problems with Conditional Diffusion Models
What is an inverse problem, and where do inverse problems appear in chemistry?In deep learning for...
Coarse-grained Molecular Dynamics with Geometric Machine Learning
We live an a world where chemistry computation is increasingly competitive with...
SELFIES and the future of molecular string representations
Neural sequence models have recently produced astonishing results in domains ranging from...
Machine Learning for Drug Discovery at ICLR 2022
For the last decade, the field of deep learning and AI has been dominated by applications to...
Fragment Ligand Generation
Extremely data-efficient ligand generation
What is a sufficient number of data points to train...