TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data

Dominique Sydow, Andrea Morger, Maximilian Driller, Andrea Volkamer
2019 Journal of Cheminformatics  
Owing to the increase in freely available software and data for cheminformatics and structural bioinformatics, research for computer-aided drug design (CADD) is more and more built on modular, reproducible, and easy-to-share pipelines. While documentation for such tools is available, there are only a few freely accessible examples that teach the underlying concepts focused on CADD, especially addressing users new to the field. Here, we present TeachOpenCADD, a teaching platform developed by
more » ... ents for students, using open source compound and protein data as well as basic and CADD-related Python packages. We provide interactive Jupyter notebooks for central CADD topics, integrating theoretical background and practical code. TeachOpenCADD is freely available on GitHub: https://github.com/volkamerlab/TeachOpenCADD .
doi:10.1186/s13321-019-0351-x pmid:30963287 pmcid:PMC6454689 fatcat:4bgex5cfovezlajlr46uedsytq