A toolkit for ligand-based virtual screening
Screenlamp is a Python package for facilitating ligand-based virtual screening workflows and toolkits with hypothesis-driven filtering steps.
The screenlamp toolkit was developed in the Protein Structure Analysis & Design Laboratory at Michigan State University. For additional information about screenlamp, please refer to the accompanying research publication, which is currently under revision:
- Raschka, Sebastian, Anne M. Scott, Nan Liu, Santosh Gunturu, Mar Huertas, Weiming Li, and Leslie A. Kuhn (2017). "Enabling the hypothesis-driven prioritization of ligand candidates in big databases: Screenlamp and its application to GPCR inhibitor discovery for invasive species control" Journal of Computer-Aided Molecular Design. [accepted for publication] [biorxiv preprint, https://doi.org/10.1101/249151]
Screenlamp is research software and has been made available to other researchers under a permissive Apache v2 open source license. If you use screenlamp in your scientific projects or any derivative work, the authors of the screenlamp software must be acknowledged and the publication listed above should be cited.