Cheminformatics

Cheminformatics is a key area in small-molecule therapeutics that focuses on representing and analyzing chemical data in a form computers can understand. This typically involves creating graphs, fingerprints, or using chemical descriptors to encode molecular structures-—sometimes converting 3D structures into simplified 2D formats.

The field relies heavily on data collection, which is essential for any modeling or prediction task. Once data is collected, it must be processed—-deciding what organic reactions to model, which compound libraries or databases to use, and what kind of computational model to generate.

Another major component is data mining, where the goal is to extract valuable insights—such as predicting a property, identifying relevant analogues, or navigating chemical databases. In this workshop, the focus is on mining molecular properties, a critical step in optimizing drug candidates.