David Koes edited section_Compound_Libraries_Unique_to__.tex  about 8 years ago

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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 aguest, no private databases may be submitted and public databases the  user submits contributed library. However, registered users  havea 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  mayhave 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.