Virtual Screening Data Sets. We measure ranking performance in terms of NDCG, ER, and RIE for both our baselines and our ranking approach StructRank.
Empirically, we show that our ranking approach outperforms not only regression methods but another ranking approach recently proposed for QSAR ranking, RankSVM, ...
Dec 17, 2010 · Screening large libraries of chemical compounds against a biological target, typically a receptor or an enzyme, is a crucial step in the ...
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In this paper, we propose a top-k ranking algorithm (StructRank) based on Support Vector Machines to solve the early recognition problem directly. Empirically, ...
This paper proposes a top-k ranking algorithm (StructRank) based on Support Vector Machines to solve the early recognition problem directly and shows that ...
StructRank: A New Approach for Ligand-Based Virtual Screening. https://doi.org/10.1021/ci100308f · Full text. Journal: Journal of Chemical Information and ...
Apr 9, 2012 · In this study, we aimed to develop a new ligand-based virtual screening approach using an effective shape-overlapping procedure and a more robust scoring ...
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Title, StructRank: A new approach for ligand-based virtual screening ; Publication Type, Journal Article ; Year of Publication, 2010 ; Authors, Rathke, F, Hansen, ...
Feb 13, 2015 · StructRank: A New Approach for Ligand-Based Virtual Screening. J Chem Inf Model. 2011;51(1):83–92. Article CAS Google Scholar. Wale N ...
This review describes different strategies for integration of ligand- and structure-based methods which can be divided into sequential, parallel or hybrid ...
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