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\subsection{Provided Libraries}
Large libraries corresponding to compound catalogs from a variety of sources are provided and periodically updated to ensure continued relevance, especially as with regards to compound availability from commercial sources. Currently, Pharmit has pre-built libraries generated from
CHEMBL2.0 CHEMBL20 \cite{Gaulton_2011},
with $>1.3$ million compounds; ChemDiv (\url{www.chemdiv.com}),
MolPort, with $>1.4$ million compounds; MolPort (\url{www.molport.com}), with $>6.5$ million compounds; the NCI Open Chemical
Repository, Repository (\url{dtp.cancer.gov}), with $>125,000$ compounds; and
PubChem, PubChem \cite{Kim_2015}, with $>66$ million compounds.
Although a search is limited to the compounds of the selected library, all compounds within
the these provided libraries are cross-annotated so, for example, it is possible to look up the PubChem record of a compound found by searching the
commercial MolPort
library.
as well as several publicly available user-contributed libraries and any public or private libraries the user has personally submitted using the "create" menu accessible from the pharmit main page. Once a database is selected, pressing the search button initiates the search. library to check for known bioactivities.
\subsection{Library Creation}
Users may submit
databases to be used their own libraries for
searches using screening. In the
"create" area on spirit of the
main page. Creating databases
If a user chooses open access and open-source nature of Pharmit, user's are encouraged to make their submitted libraries publicly accessible, in which case they are available to
proceed all users for screening as a
guest, no private databases may be submitted and public databases the user
submits contributed library. However, registered users have
a maximum size of 10,000 conformers. If the user creates an account and logs in, the
user may ability create
one a private
database with at most 1,000,000 conformers and public databases the user submits library, as well as remove or update previously submitted libraries.
In order to create a library, compounds may
have at most 10,000,000 conformers. The database files should be
provided in
2D SMILES
or sdf format. Conformers will be automatically generated from SMILES strings, but the structures contained format, in
which case RDKit (\url{rdkit.org}) and the
sdf files will be UFF force field \cite{Rappe_1992} are used
directly and should therefore be created using a to generate up to 10 3D conformers for each compound. This approach has been shown to generate high quality
conformer generator. File sizes are capped at 200MB, so submitting a compressed file is recommended. The number of permitted conformers in a database conformations \cite{Ebejer_2012}. Alternatively, the user may
be extended by emailing a short justification provide compounds in the 3D SDF format, in which case the provided structures are assumed to
[email protected].
Database submission form be valid conformers and are used directly.