Towards complete validated models in the next generation of ARP/wARP.
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.
Cohen
Serge X
SX
Netherlands Cancer Institute, Department of Molecular Carcinogenesis, Plesmanlaan 121, 1066 CX, Amsterdam, The Netherlands.
Morris
Richard J
RJ
Fernandez
Francisco J
FJ
Ben Jelloul
Marouane
M
Kakaris
Mattheos
M
Parthasarathy
Venkataraman
V
Lamzin
Victor S
VS
Kleywegt
Gerard J
GJ
Perrakis
Anastassis
A
D000465:Algorithms; D018360:Crystallography, X-Ray; D016208:Databases, Factual; D003661:Decision Support Techniques; D020407:Internet; D008958:Models, Molecular; D011487:Protein Conformation; D015203:Reproducibility of Results; D012984:Software; D014867:Water / Q000737:chemistry
D014867:Water