Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening
The rapid advances of 3D techniques for the structural determination of proteins and the development of numerous computational methods and strategies have led to identifying highly active compounds in computer drug design. Molecular docking is a method widely used in high-throughput virtual screenin...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/1/175 |
| _version_ | 1797431433875161088 |
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| author | Clara Blanes-Mira Pilar Fernández-Aguado Jorge de Andrés-López Asia Fernández-Carvajal Antonio Ferrer-Montiel Gregorio Fernández-Ballester |
| author_facet | Clara Blanes-Mira Pilar Fernández-Aguado Jorge de Andrés-López Asia Fernández-Carvajal Antonio Ferrer-Montiel Gregorio Fernández-Ballester |
| author_sort | Clara Blanes-Mira |
| collection | DOAJ |
| description | The rapid advances of 3D techniques for the structural determination of proteins and the development of numerous computational methods and strategies have led to identifying highly active compounds in computer drug design. Molecular docking is a method widely used in high-throughput virtual screening campaigns to filter potential ligands targeted to proteins. A great variety of docking programs are currently available, which differ in the algorithms and approaches used to predict the binding mode and the affinity of the ligand. All programs heavily rely on scoring functions to accurately predict ligand binding affinity, and despite differences in performance, none of these docking programs is preferable to the others. To overcome this problem, consensus scoring methods improve the outcome of virtual screening by averaging the rank or score of individual molecules obtained from different docking programs. The successful application of consensus docking in high-throughput virtual screening highlights the need to optimize the predictive power of molecular docking methods. |
| first_indexed | 2024-03-09T09:44:58Z |
| format | Article |
| id | doaj.art-a34423f4ef554eb78d7fa26dfc7f73fa |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T09:44:58Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-a34423f4ef554eb78d7fa26dfc7f73fa2023-12-02T00:40:57ZengMDPI AGMolecules1420-30492022-12-0128117510.3390/molecules28010175Comprehensive Survey of Consensus Docking for High-Throughput Virtual ScreeningClara Blanes-Mira0Pilar Fernández-Aguado1Jorge de Andrés-López2Asia Fernández-Carvajal3Antonio Ferrer-Montiel4Gregorio Fernández-Ballester5Instituto de Investigación, Desarrollo e Innovación en Biotecnología Sanitaria de Elche (IDiBE), Universidad Miguel Hernández, Av. de la Universidad s/n, 03202 Elche, SpainInstituto de Investigación, Desarrollo e Innovación en Biotecnología Sanitaria de Elche (IDiBE), Universidad Miguel Hernández, Av. de la Universidad s/n, 03202 Elche, SpainInstituto de Investigación, Desarrollo e Innovación en Biotecnología Sanitaria de Elche (IDiBE), Universidad Miguel Hernández, Av. de la Universidad s/n, 03202 Elche, SpainInstituto de Investigación, Desarrollo e Innovación en Biotecnología Sanitaria de Elche (IDiBE), Universidad Miguel Hernández, Av. de la Universidad s/n, 03202 Elche, SpainInstituto de Investigación, Desarrollo e Innovación en Biotecnología Sanitaria de Elche (IDiBE), Universidad Miguel Hernández, Av. de la Universidad s/n, 03202 Elche, SpainInstituto de Investigación, Desarrollo e Innovación en Biotecnología Sanitaria de Elche (IDiBE), Universidad Miguel Hernández, Av. de la Universidad s/n, 03202 Elche, SpainThe rapid advances of 3D techniques for the structural determination of proteins and the development of numerous computational methods and strategies have led to identifying highly active compounds in computer drug design. Molecular docking is a method widely used in high-throughput virtual screening campaigns to filter potential ligands targeted to proteins. A great variety of docking programs are currently available, which differ in the algorithms and approaches used to predict the binding mode and the affinity of the ligand. All programs heavily rely on scoring functions to accurately predict ligand binding affinity, and despite differences in performance, none of these docking programs is preferable to the others. To overcome this problem, consensus scoring methods improve the outcome of virtual screening by averaging the rank or score of individual molecules obtained from different docking programs. The successful application of consensus docking in high-throughput virtual screening highlights the need to optimize the predictive power of molecular docking methods.https://www.mdpi.com/1420-3049/28/1/175molecular dockingvirtual screeningconsensus dockingbinding sitescoring functiondrug discovery |
| spellingShingle | Clara Blanes-Mira Pilar Fernández-Aguado Jorge de Andrés-López Asia Fernández-Carvajal Antonio Ferrer-Montiel Gregorio Fernández-Ballester Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening Molecules molecular docking virtual screening consensus docking binding site scoring function drug discovery |
| title | Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening |
| title_full | Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening |
| title_fullStr | Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening |
| title_full_unstemmed | Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening |
| title_short | Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening |
| title_sort | comprehensive survey of consensus docking for high throughput virtual screening |
| topic | molecular docking virtual screening consensus docking binding site scoring function drug discovery |
| url | https://www.mdpi.com/1420-3049/28/1/175 |
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