chemicalchecker 1.0.0

Chemical Checker Package.

The Chemical Checker (CC) is a data-driven resource of small molecule bioactivity data. The main goal of the CC is to express data in a format that can be used off-the-shelf in daily computational drug discovery tasks. The resource is organized in 5 levels of increasing complexity, ranging from the chemical properties of the compounds to their clinical outcomes. In between, we consider targets, off-targets, perturbed biological networks and several cell-based assays, including gene expression, growth inhibition, and morphological profiles. The CC is different to other integrative compounds database in almost every aspect. The classical, relational representation of the data is surpassed here by a less explicit, more machine-learning-friendly abstraction of the data