Towards complete validated models in the next generation ofARP/wARP
| Autor: | Francisco J. Fernandez, Marouane Ben Jelloul, Richard J. Morris, Serge X. Cohen, Venkataraman Parthasarathy, Gerard J. Kleywegt, Anastassis Perrakis, Mattheos Kakaris, Victor S. Lamzin |
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| Přispěvatelé: | Netherlands Cancer Institute (NKI), Antoni van Leeuwenhoek Hospital, European Bioinformatics Institute [Hinxton] (EMBL-EBI), EMBL Heidelberg, European Molecular Biology Laboratory [Hamburg] (EMBL), Department of Cell and Molecular Biology [Uppsala], Uppsala University |
| Rok vydání: | 2004 |
| Předmět: |
Models
Molecular Databases Factual Protein Conformation Computer science Process (engineering) media_common.quotation_subject Crystallography X-Ray computer.software_genre Bioinformatics Decision Support Techniques 03 medical and health sciences Structural Biology Quality (business) ComputingMilieux_MISCELLANEOUS 030304 developmental biology Statistical hypothesis testing media_common Internet 0303 health sciences [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry Molecular Biology/Structural Biology [q-bio.BM] business.industry 030302 biochemistry & molecular biology Reproducibility of Results Water [INFO.INFO-CV]Computer Science [cs]/Computer Vision and Pattern Recognition [cs.CV] General Medicine Expert system Control system Software engineering business computer Algorithms Software |
| Zdroj: | Acta Crystallographica Section D: Biological Crystallography Acta Crystallographica Section D: Biological Crystallography, International Union of Crystallography, 2004, 60 (12), pp.2222-2229. ⟨10.1107/S0907444904027556⟩ |
| ISSN: | 0907-4449 |
| DOI: | 10.1107/s0907444904027556 |
| Popis: | The design of a new versatile control system that will underlie future releases of the automated model-building package ARP/wARP is presented. A sophisticated expert system is under development that will transform ARP/wARP from a very useful model-building aid to a truly automated package capable of delivering complete, well refined and validated models comparable in quality to the result of intensive manual checking, rebuilding, hypothesis testing, refinement and validation cycles of an experienced crystallographer. In addition to the presentation of this control system, recent advances, ideas and future plans for improving the current model-building algorithms, especially for completing partially built models, are presented. Furthermore, a concept for integrating validation routines into the iterative model-building process is also presented. |
| Databáze: | OpenAIRE |
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