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Open-source platform to benchmark fingerprints for ligand-based virtual screening

Similarity-search methods using molecular fingerprints are an important tool for ligand-based virtual screening. A huge variety of fingerprints exist and their performance, usually assessed in retrospective benchmarking studies using data sets with known actives and known or assumed inactives, depen...

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Main Authors: Riniker, Sereina, Landrum, Gregory A
Formáid: Artigo
Teanga:Inglês
Foilsithe: BioMed Central 2013
Ábhair:
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC3686626/
https://ncbi.nlm.nih.gov/pubmed/23721588
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-5-26
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