Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening.

Autor: Ropp PJ; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, 15260, USA., Spiegel JO; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, 15260, USA., Walker JL; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, 15260, USA., Green H; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, 15260, USA., Morales GA; Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, Indianapolis, IN, 46202, USA.; Innoventyx, LLC, Oro Valley, AZ, 85737, USA., Milliken KA; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, 15260, USA., Ringe JJ; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, 15260, USA., Durrant JD; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA, 15260, USA. durrantj@pitt.edu.

Publikováno v: Journal of cheminformatics [J Cheminform] 2019 May 24; Vol. 11 (1), pp. 34. Date of Electronic Publication: 2019 May 24.