Finding the breakthrough compounds hiding in chemical space
Download the guide and learn what generative chemistry is, where it fits in the discovery workflow, and best practices to avoid common pitfalls.
Prediction uses input ‘features’ to predict one or more property values for a compound, for example, QSAR models.
Imputation is the process of filling in the gaps in sparse experimental data using the limited results that are already available.
More resources
How can I predict binding affinity without a target protein structure?
Why traditional ligand-based QSAR methods have fallen short You might be sceptical about ligand-based QSAR approaches; many researchers are. We discussed why there has…
Ensemble-based conformational modelling for macrocycles
From X-ray refinement to lead optimisation Conventional ligand-fitting and refinement methods in X-ray electron density maps often yield models with…
