Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors

BACKGROUND: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and properties. We investigate a spherical harmonics des...

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Detalles Bibliográficos
Autores principales: Wang, Quan, Birod, Kerstin, Angioni, Carlo, Grösch, Sabine, Geppert, Tim, Schneider, Petra, Rupp, Matthias, Schneider, Gisbert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2011
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3144885/
https://www.ncbi.nlm.nih.gov/pubmed/21818259
http://dx.doi.org/10.1371/journal.pone.0021554

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3144885/
https://www.ncbi.nlm.nih.gov/pubmed/21818259
http://dx.doi.org/10.1371/journal.pone.0021554

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