A Python toolkit that enables the hypothesis-driven, ligand-based screening of large molecule libraries containing millions of compounds as well as the generation of molecular fingerprints for machine learning and data mining applications.
- Raschka, Sebastian, Anne M. Scott, Nan Liu, Santosh Gunturu, Mar Huertas, Weming Li, and Leslie A. Kuhn. “Enabling the hypothesis-driven prioritization of small molecules in large databases: Screenlamp and its application to GPCR inhibitor discovery” [manuscript under review].
A toolkit for selecting near-native protein-small molecule docking poses based on our observation that rigidification of the interface due to coupled interactions is a characteristic of native complexes.
- Raschka, Sebastian, Joseph Bemister‐Buffington, and Leslie A. Kuhn. “Detecting the native ligand orientation by interfacial rigidity: SiteInterlock.” Proteins: Structure, Function, and Bioinformatics (2016). DOI: 10.1002/prot.25172.