This repository contains tutorial files related to the January 2022 BCL/BCL-Rosetta Computer-Aided Drug Design Workshop. This workshop was hosted at Vanderbilt University and virtually. It included members of the Meiler Lab (at both Vanderbilt and Leipzig Universities) as well as interested members of the RosettaCommons.
- BCL syntax and molecule handling/processing
- Computing chemical properties and generating feature datasets
- QSAR/QSPR modeling and analysis
- Ligand-based multi-component drug design
- Structure-based induced-fit drug design with alchemical (non-reaction-based) chemical perturbations
- Simulation of chemogenetic bump-and-hole drug design
- Structure-based design of selective antagonists
- Atom-based design of non-canonical amino acids and subsequent parameterization for Rosetta simulations