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2466.
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.
 
Description
Ce paquet fournit les instructions pour que getData puisse récupérer les descriptions d'un ensemble de composés moléculaires qui peuvent ensuite être utilisés directement en entrée d'autodock. Les données ne sont pas fournies directement par ce paquet, seulement les instructions pour les télécharger.
Translated by Michael Vogt
Located in Package: autodock-getdata
2467.
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
 
Description
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Le projet FightAids@Home de la communauté internationale Grid fournit publiquement les ensembles d'entrée de leurs simulations. Les structures originelles proviennent de la base de données ZINC et ont été traitées depuis le format mol2 vers pdbqt par l'institut Scripps[nbsp]:
* asinex
* chembridge_buildingblocks_pdbqt_1000split
* drugbank_nutraceutics
* drugbank_smallmol
* fda_approved
* human_metabolome_pdbqt_1000split
* otava
* zinc_natural_products
Translated and reviewed by Jean-Marc
Located in Package: autodock-getdata
2468.
Please cite the ZINC database when using that data.
 
Description
Merci de citer la base de données ZINC si vous utilisez leurs données.
Translated by Michael Vogt
Located in Package: autodock-getdata
2469.
test files for AutoDock
 
Summary
Fichiers de test pour AutoDock
Translated and reviewed by Pierre Slamich
Located in Package: autodock-test
2470.
AutoDock is a prime representative of the programs addressing the simulation of the docking of fairly small chemical ligands to rather big protein receptors. Earlier versions had all flexibility in the ligands while the protein was kept rather ridgid. This latest version 4 also allows for a flexibility of selected sidechains of surface residues, i.e., takes the rotamers into account.
 
Description
Autodock est un des programmes principaux d'amarrage moléculaire (docking) de ligands de faible poids moléculaire à des récepteurs protéiques. Dans les versions précédentes le ligand était complètement flexible tandis que la protéine était rigide. La version 4 permet de considérer la protéine de manière partiellement flexible pour les chaînes latérales de résidus de surface sélectionnés en prenant en compte les rotamères.
Translated by Michael Vogt
Located in Package: autodock-test Package: autodock
2471.
This package contain the test files for the AutoDock program.
 
Description
Ce paquet contient les fichiers de test pour le programme AutoDock.
Translated and reviewed by Pierre Slamich
Located in Package: autodock-test
2472.
docking of small molecules to proteins
 
Summary
chargement de petites molécules jusqu'aux protéines
Translated by Michael Vogt
Located in Package: autodock-vina
2473.
AutoDock Vina is a program to support drug discovery, molecular docking and virtual screening of compound libraries. It offers multi-core capability, high performance and enhanced accuracy and ease of use.
 
Description
AutoDock Vina est un programme pour la découverte de médicaments, le chargement de molécules et l'affichage virtuel des bibliothèques de composés. Il offre des capacités multicœurs, de bonnes performances, une précision améliorée et est facile d'utilisation.
Translated by Michael Vogt
Located in Package: autodock-vina
2474.
The same institute also developed autodock, which is widely used.
 
Description
Le même institut développe également autodock, qui est très utilisé.
Translated by Michael Vogt
Located in Package: autodock-vina
2475.
O. Trott, A. J. Olson, AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading, Journal of Computational Chemistry 31 (2010) 455-461
 
Description
O. Trott, A. J. Olson, AutoDock Vina[nbsp]: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading, Journal of Computational Chemistry 31 (2010) 455-461
Translated by Michael Vogt
Located in Package: autodock-vina
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