A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening

BACKGROUND: Measures of similarity for chemical molecules have been developed since the dawn of chemoinformatics. Molecular similarity has been measured by a variety of methods including molecular descriptor based similarity, common molecular fragments, graph matching and 3D methods such as shape ma...

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Detalles Bibliográficos
Autores principales: Berenger, Francois, Voet, Arnout, Lee, Xiao Yin, Zhang, Kam YJ
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2014
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4030740/
https://www.ncbi.nlm.nih.gov/pubmed/24887178
http://dx.doi.org/10.1186/1758-2946-6-23

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4030740/
https://www.ncbi.nlm.nih.gov/pubmed/24887178
http://dx.doi.org/10.1186/1758-2946-6-23

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