this is for holding javascript data
David Koes edited section_Search_Pharmit_provides_two__.tex
about 8 years ago
Commit id: 6b863bcdba00fdd796333a7cfb292cc6a8131142
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These include molecular weight, the number of rotatable bonds, LogP (a measure of lipophilicity), polar surface area (indicative of ability to permeate cell membranes), the number of aromatic groups, the number of hydrogen bond acceptors, and the number of hydrogen bond donors. Properties are precomputed using OpenBabel \cite{O_Boyle_2011}.
\subsection{Result Browser}
When a search is initiated, a results sidebar opens to display the search results. Results may be sorted in increasing or decreasing order based on RMSD (for pharmacophore searches), similarity score (for shape searches), molecular weight, or number of rotatable bonds. Clicking on a result displays the query-aligned compound in the molecular viewer.
If desired, a new Pharmit session can be initiated from the ligand-protein complex represented by the selected hit compound.
Compounds are annotated with all known database identifiers, as shown in Figure~\ref{afig}. Where applicable these identifiers are linked to the source database, so it is possible
t to immediately investigate bioactivity data in PubChem or bring up the order page from a commercial vendor.