this is for holding javascript data
David Koes edited Abstract.tex
over 8 years ago
Commit id: 822c61f89c6e25fd01bdac25defd765874d0f512
deletions | additions
diff --git a/Abstract.tex b/Abstract.tex
index cd635fa..beafbdd 100644
--- a/Abstract.tex
+++ b/Abstract.tex
...
Abstract
Molecular shape is a useful tool for identifying small-molecules for therapeutics. Shape similarity can be found through both alignment methods, a computationally demanding approach, or through feature vector methods, computationally less demanding. Maximization of both volume overlap and various feature points makes alignment methods computationally intensive. The computational burden of alignment can be reduced by pre-aligning
shapes. The recently published shapes, as is done with the Volumetric-Aligned Molecular Shapes (VAMS)
search pre-aligns the entire molecule, method. Here we introduce and
was shown to be effective as a pre-screen. The introduced method, fragment oriented molecular shape (FOMS) search, pre-aligns shapes to only a part of the shape in detail (i. e. the binding site). This eliminates the burden of aligning shapes, so large libraries consisting of millions of evaluate Fragment Oriented Molecular Shapes (FOMS), where shapes are
searched aligned based on
molecular fragments. FOMS performs equivalently or better than both VAMS and an optimizing alignment method. More significantly, FOMS enables the
scale use of
\textit{shape constraints}, a
few seconds, at the loss of accuracy. FOMS has outperformed VAMS for simple protein-ligand interactions. FOMS’ performance novel method for
complex protein-ligand interactions is also explored. specifying molecular shape queries that provides the ability to perform partial shape matching and search algorithms that function on an interactive time scale.