article thumbnail

Target-directed cancer: protein-ligand interactions  

Drug Target Review

For fragment screening, which are much smaller compounds, we have a library of about 3000 fragments. We can screen with many different formats and modalities. We often screen using a biochemical assay, but we can conduct cell-based screening as well.

article thumbnail

We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

It is quite a bit more potent than the values one finds with screening hits, which typically have IC50s in the single to double-digit µM range. Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays. 200nM is an odd choice for an activity cutoff.

Drugs 94