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

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 alternatives, though...

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Bibliografiske detaljer
Udgivet i:J Cheminform
Main Authors: Ropp, Patrick J., Spiegel, Jacob O., Walker, Jennifer L., Green, Harrison, Morales, Guillermo A., Milliken, Katherine A., Ringe, John J., Durrant, Jacob D.
Format: Artigo
Sprog:Inglês
Udgivet: Springer International Publishing 2019
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Software
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6534830/
https://ncbi.nlm.nih.gov/pubmed/31127411
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0358-3
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