this is for holding javascript data
David Koes edited subsection_Virtual_Screening_Evaluation_In__.tex
over 8 years ago
Commit id: 0c64684d53a73ce735b0e25933b6eb50c3c1b5b5
deletions | additions
diff --git a/subsection_Virtual_Screening_Evaluation_In__.tex b/subsection_Virtual_Screening_Evaluation_In__.tex
index 7c0ee5d..c16817c 100644
--- a/subsection_Virtual_Screening_Evaluation_In__.tex
+++ b/subsection_Virtual_Screening_Evaluation_In__.tex
...
In order to investigate the utility of the FOMS approach we consider both the ability of shape constraint filters to generate enriched subsets and quality of shape similarity rankings generated using fragment aligned molecules. We compare to VAMS, which aligns all molecules to a canonical reference system based on their moments of inertia, and rdShape, the shape alignment module of rdkit \cite{rdkit} which dynamically aligns shapes to maximize their overlap. Results are reported using receiver operating characteristic curves which plot the false positive rate (FPR) with respect to the true positive rate (TPR) as the classification sensitivity threshold is changed for a ranking.
\textbf{choice of reference
ligand/receptor} ligand/receptor}\\
\textbf{shape constraint generation}