VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface
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| Publicado en: | Journal of Computer - Aided Molecular Design vol. 25, no. 9 (Sep 2011), p. 813 |
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| Otros Autores: | , , , |
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Springer Nature B.V.
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| Acceso en línea: | Citation/Abstract Full Text Full Text - PDF |
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| 100 | 1 | |a Cabrera, Álvaro Cortés | |
| 245 | 1 | |a VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface | |
| 260 | |b Springer Nature B.V. |c Sep 2011 | ||
| 513 | |a Feature Journal Article | ||
| 520 | 3 | |a A graphical user interface (GUI) for our previously published virtual screening (VS) and data management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23:171-184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented. In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing structure-based VS (SBVS) module and can be used in those cases where the receptor's 3D structure is not known or for pre-filtering purposes. This updated version of VSDMIP is placed in the context of similar available software and its LBVS and SBVS capabilities are tested here on a reduced set of the Directory of Useful Decoys database. Comparison of results from both approaches confirms the trend found in previous studies that LBVS outperforms SBVS. We also show that by combining LBVS and SBVS, and using a cluster of ~100 modern processors, it is possible to perform complete VS studies of several million molecules in less than a month. As the main processes in VSDMIP are 100% scalable, more powerful processors and larger clusters would notably decrease this time span. The plugin is distributed under an academic license upon request from the authors.[PUBLICATION ABSTRACT] A graphical user interface (GUI) for our previously published virtual screening (VS) and data management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23:171-184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented. In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing structure-based VS (SBVS) module and can be used in those cases where the receptor's 3D structure is not known or for pre-filtering purposes. This updated version of VSDMIP is placed in the context of similar available software and its LBVS and SBVS capabilities are tested here on a reduced set of the Directory of Useful Decoys database. Comparison of results from both approaches confirms the trend found in previous studies that LBVS outperforms SBVS. We also show that by combining LBVS and SBVS, and using a cluster of ~100 modern processors, it is possible to perform complete VS studies of several million molecules in less than a month. As the main processes in VSDMIP are 100% scalable, more powerful processors and larger clusters would notably decrease this time span. The plugin is distributed under an academic license upon request from the authors. | |
| 650 | 1 | 2 | |a Computer-Aided Design |
| 650 | 2 | 2 | |a Ligands |
| 650 | 2 | 2 | |a Models, Molecular |
| 650 | 2 | 2 | |a Protein Binding |
| 650 | 2 | 2 | |a Software |
| 650 | 1 | 2 | |a User-Computer Interface |
| 653 | |a User interface | ||
| 653 | |a Research & development--R&D | ||
| 653 | |a Computer aided design--CAD | ||
| 653 | |a Data management | ||
| 653 | |a Environmental | ||
| 700 | 1 | |a Gil-redondo, Rubén | |
| 700 | 1 | |a Perona, Almudena | |
| 700 | 1 | |a Gago, Federico | |
| 700 | 1 | |a Morreale, Antonio | |
| 773 | 0 | |t Journal of Computer - Aided Molecular Design |g vol. 25, no. 9 (Sep 2011), p. 813 | |
| 786 | 0 | |d ProQuest |t Science Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/896248130/abstract/embedded/6A8EOT78XXH2IG52?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text |u https://www.proquest.com/docview/896248130/fulltext/embedded/6A8EOT78XXH2IG52?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text - PDF |u https://www.proquest.com/docview/896248130/fulltextPDF/embedded/6A8EOT78XXH2IG52?source=fedsrch |