rasbt / screenlamp

screenlamp is a Python toolkit for hypothesis-driven virtual screening

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 official documentation is available at https://psa-lab.github.io/screenlamp.

About

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 (2018). "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 32: 415.
  [biorxiv preprint] [Journal article]

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.

Contact

If you encounter bugs or other technical issues with the screenlamp software package, please send an email to [email protected] or use the Issue Tracker. For questions about the screenlamp research article, please contact the publisher or corresponding author directly instead.