- What is known, if any, about this chemical series with respect to the intended and/or related target(s)?
- What compound classes are known to modulate the intended and/or related target(s) and how similar are they to the underlying chemical series?
A challenging task in early stage lead discovery is the triaging of chemical series from high throughput screening (HTS) assays. Here triaging is a multiplex problem that seeks to find the balance between a number of often competing goals such as potency, tractability, selectivity, novelty, etc. Depending on the type of assay used (e.g., biochemical, cell-based), the number of identified chemical series can easily be in the hundreds. Sifting through that much data to identify only a handful of promising series for follow-up can be quite overwhelming. One effective strategy toward triaging is to utilize well curated databases to provide the necessary context around each chemical series. In particular, for given a chemical series we'd often like to address the following two basic questions: