Пакет: autodock-getdata (4.2.6-9)

[ Источник: autodocksuite  ]

instructions for getData to collect compounds

This package provides instructions for getData to retrieve descriptions for sets of molecular compounds that can be used directly as input for autodock. The data is not provided direclty by this package. Only the instructions for the download are maintained here.

The FightAids@Home project of the World Community Grid publicly provides the input sets of their runs. The original structures come from the ZINC database and have been processed from the mol2 to pdbqt format by the Scripps institute:

 * asinex
 * chembridge_buildingblocks_pdbqt_1000split
 * drugbank_nutraceutics
 * drugbank_smallmol
 * fda_approved
 * human_metabolome_pdbqt_1000split
 * otava
 * zinc_natural_products

Please cite the ZINC database when using that data.

Другие пакеты, относящиеся к autodock-getdata

• rec: getdata

  management of external databases

• sug: autodock

  analysis of ligand binding to protein structure

• sug: autogrid

  pre-calculate binding of ligands to their receptor

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