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Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR datasets

The curated CSAR-NRC benchmark sets provide valuable opportunity for testing or comparing the performance of both existing and novel scoring functions. We apply two different scoring functions, both independently and in combination, to predict binding affinity of ligands in the CSAR-NRC datasets. On...

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Detaylı Bibliyografya
Asıl Yazarlar: Hsieh, Jui-Hua, Yin, Shuangye, Liu, Shubin, Sedykh, Alexander, Dokholyan, Nikolay V., Tropsha, Alexander
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: 2011
Konular:
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC3183266/
https://ncbi.nlm.nih.gov/pubmed/21780807
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci200146e
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