BIN 621 - Cheminformatics and Drug Discovery

Cheminformatics refers to the use of computational models to characterize protein structure and predict how disruptions in structure due to mutations in amino acid sequence effect protein function (e.g., catalyst, ligand binding). In the first part of the course, students are introduced to the representation and manipulation of protein structures in protein data banks. Next, molecular representations are used to derive computational models, which students will analyze using prior statistical understanding. In the last part of the course, students will be introduced to specific applications of cheminformatic models such as virtual screening of drug targets and rational library design. Throughout the course, the importance and place of cheminformatics in the development pipeline will be noted, stressing the two-way traffic between experimental data and computational models.

Credits: 3