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Jocelyn Sunseri edited section_Compound_Libraries_Unique_to__.tex
about 8 years ago
Commit id: 38f9047f78af30e903923b6073cea0859d95592d
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Users may submit their own libraries for screening. In the spirit of the open access and open-source nature of Pharmit, users are encouraged to make their submitted libraries publicly accessible, in which case they are available to all users for screening as a user contributed library. However, registered users have the ability to create a private library, as well as remove or update previously submitted libraries.
In order to create a library, compounds may be provided
either in
2D the two-dimensional SMILES
format, or three-dimensional SDF formats. If the user uploads compounds in
which case the SMILES format, duplicate SMILES are removed, the molecules are protonated using OpenBabel, and only the largest component of a molecule is retained (salts are removed, for example). Then RDKit (\url{rdkit.org}) and the UFF force field \cite{Rappe_1992} are used to generate up to 10 3D conformers for each
compound. compound resulting from this procedure. This approach has been shown to generate high quality conformations \cite{Ebejer_2012}. Alternatively,
if the user
may provide provides compounds in the
3D SDF format,
in which case the provided structures are assumed to be valid conformers and are used
directly. directly, except that OpenBabel is still used to protonate them.