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Atom-Atom-Path similarity and Sphere Exclusion clustering: tools for prioritizing fragment hits
BACKGROUND: After performing a fragment based screen the resulting hits need to be prioritized for follow-up structure elucidation and chemistry. This paper describes a new similarity metric, Atom-Atom-Path (AAP) similarity that is used in conjunction with the Directed Sphere Exclusion (DISE) cluste...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2015
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4392110/ https://www.ncbi.nlm.nih.gov/pubmed/25866564 http://dx.doi.org/10.1186/s13321-015-0056-8 |