Minimum Population Search, an Application to Molecular Docking
Computer modeling of protein-ligand interactions is one of the most important phases in a drug design process. Part of the process involves the optimization of highly multi-modal objective (scoring) functions. This research presents the Minimum Population Search heuristic as an alternative for solvi...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Cátedra UNESCO en Gestión de Información en las Organizaciones (La Habana)
2014-08-01
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| Series: | GECONTEC: Revista Internacional de Gestión del Conocimiento y la Tecnología |
| Subjects: | |
| Online Access: | https://upo.es/revistas/index.php/gecontec/article/view/1062 |
| _version_ | 1797935731247677440 |
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| author | Antonio Bolufé-Röhler Alex Coto-Santiesteban Marta Rosa Soto Stephen Chen |
| author_facet | Antonio Bolufé-Röhler Alex Coto-Santiesteban Marta Rosa Soto Stephen Chen |
| author_sort | Antonio Bolufé-Röhler |
| collection | DOAJ |
| description | Computer modeling of protein-ligand interactions is one of the most important phases in a drug design process. Part of the process involves the optimization of highly multi-modal objective (scoring) functions. This research presents the Minimum Population Search heuristic as an alternative for solving these global unconstrained optimization problems. To determine the effectiveness of Minimum Population Search, a comparison with seven state-of-the-art search heuristics is performed. Being specifically designed for the optimization of large scale multi-modal problems, Minimum Population Search achieves excellent results on all of the tested complexes, especially when the amount of available function evaluations is strongly reduced. A first step is also made toward the design of hybrid algorithms based on the exploratory power of Minimum Population Search. Computational results show that hybridization leads to a further improvement in performance. |
| first_indexed | 2024-04-10T18:18:46Z |
| format | Article |
| id | doaj.art-200a7accefb14623ba885c3dc5ed2e06 |
| institution | Directory Open Access Journal |
| issn | 2255-5684 |
| language | English |
| last_indexed | 2024-04-10T18:18:46Z |
| publishDate | 2014-08-01 |
| publisher | Cátedra UNESCO en Gestión de Información en las Organizaciones (La Habana) |
| record_format | Article |
| series | GECONTEC: Revista Internacional de Gestión del Conocimiento y la Tecnología |
| spelling | doaj.art-200a7accefb14623ba885c3dc5ed2e062023-02-02T07:39:33ZengCátedra UNESCO en Gestión de Información en las Organizaciones (La Habana)GECONTEC: Revista Internacional de Gestión del Conocimiento y la Tecnología2255-56842014-08-0123Minimum Population Search, an Application to Molecular DockingAntonio Bolufé-RöhlerAlex Coto-SantiestebanMarta Rosa SotoStephen ChenComputer modeling of protein-ligand interactions is one of the most important phases in a drug design process. Part of the process involves the optimization of highly multi-modal objective (scoring) functions. This research presents the Minimum Population Search heuristic as an alternative for solving these global unconstrained optimization problems. To determine the effectiveness of Minimum Population Search, a comparison with seven state-of-the-art search heuristics is performed. Being specifically designed for the optimization of large scale multi-modal problems, Minimum Population Search achieves excellent results on all of the tested complexes, especially when the amount of available function evaluations is strongly reduced. A first step is also made toward the design of hybrid algorithms based on the exploratory power of Minimum Population Search. Computational results show that hybridization leads to a further improvement in performance.https://upo.es/revistas/index.php/gecontec/article/view/1062Minimum Population SearchMolecular DockingHeuristic AlgorithmsOptimizationMulti-modality |
| spellingShingle | Antonio Bolufé-Röhler Alex Coto-Santiesteban Marta Rosa Soto Stephen Chen Minimum Population Search, an Application to Molecular Docking GECONTEC: Revista Internacional de Gestión del Conocimiento y la Tecnología Minimum Population Search Molecular Docking Heuristic Algorithms Optimization Multi-modality |
| title | Minimum Population Search, an Application to Molecular Docking |
| title_full | Minimum Population Search, an Application to Molecular Docking |
| title_fullStr | Minimum Population Search, an Application to Molecular Docking |
| title_full_unstemmed | Minimum Population Search, an Application to Molecular Docking |
| title_short | Minimum Population Search, an Application to Molecular Docking |
| title_sort | minimum population search an application to molecular docking |
| topic | Minimum Population Search Molecular Docking Heuristic Algorithms Optimization Multi-modality |
| url | https://upo.es/revistas/index.php/gecontec/article/view/1062 |
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