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

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

Abstract Computational techniques such as structure-based virtual screening require carefully prepared 3D models of potential small-molecule ligands. Though powerful, existing commercial programs for virtual-library preparation have restrictive and/or expensive licenses. Freely available alternative...

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Bibliographic Details
Main Authors: Patrick J. Ropp, Jacob O. Spiegel, Jennifer L. Walker, Harrison Green, Guillermo A. Morales, Katherine A. Milliken, John J. Ringe, Jacob D. Durrant
Format: Article
Language:English
Published: BMC 2019-05-01
Series:Journal of Cheminformatics
Subjects:
Small-molecule libraries
Virtual screening
Chemical biology
Computer-aided drug discovery
Computational biology
3D structure generation
Online Access:http://link.springer.com/article/10.1186/s13321-019-0358-3

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http://link.springer.com/article/10.1186/s13321-019-0358-3

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