Open AccessTowards complete validated models in the next generation of ARP / wARP
Author(s) -
Cohen Serge X.,
Morris Richard J.,
Fernandez Francisco J.,
Ben Jelloul Marouane,
Kakaris Mattheos,
Parthasarathy Venkataraman,
Lamzin Victor S.,
Kleywegt Gerard J.,
Perrakis Anastassis
Publication year - 2004
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444904027556
Subject(s) - computer science , process (computing) , software engineering , iterative and incremental development , quality (philosophy) , control (management) , model building , systems engineering , programming language , artificial intelligence , engineering , philosophy , physics , epistemology , quantum mechanics
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.