Structure validation software

Accessing software for electron density fitting and structure validation... 

Data may be organized by type of data, such as adverse events, laboratory data, demography, physical exam, etc. Since many of these categories of data exist across clinical trials, standard file structures can be designed and implemented. This standardization allows for the reuse of validated software as well as facilitates the pooling of data across studies for use in project safety summaries and other data reporting across studies. 

While computer-based structure validation is integrated in single crystal software, it is somewhat lagging in the powder diffraction community. Ton Spek s... 

The supplier bolds an ISO 9001 certificate and has given the software a certificate for the structural validation. Both the equipment and software arc used world-wide in the phaimaceutioaJ industry. 

We report on a project that attempts to design such quality indicators. The described software produces a reader-friendly report on all anomalies, unique features, and errors in PDB files. The magnitude of the coordinate errors can, in many cases, be assessed and, in some cases, these errors can even be corrected without the need of using the experimental structure determination data. Several aspects of structure validation will be discussed and a few examples will be worked out in detail to illustrate the possibilities and difficulties of validation. It is envisaged that the software described here will help the scientists in determining these structures to maintain the quality of their products in an environment that allows for an ever-increasing rate of structure solution. 

It is much easier to detect and correct for overlooked problems with a crystal structure during or immediately at the end of an analysis than during the publication process. Early on structure validation also allows the investigator to go back to the experiment, when appropriate, for the gathering of additional data. Validation software should be available on the platform where the structure is solved and refined or accessible on that platform through the web. 

Recent advancements in RDCs as a means of structure validation and elucidation have demonstrated the need for, not only a more user friendly, but more powerful RDC analysis tools. Valafar and Prestegard have introduced a software package, named REsidual Dipolar Coupling Analysis Tool (REDCAT) that... 

ACD/Tox Suite is a collection of software modules that predict probabilities for basic toxicity endpoints. Predictions are made from chemical structure and based upon large validated databases and QSAR models, in combination with expert knowledge of organic chemistry and toxicology. ToxSuite modules for Acute Toxicity, Genotoxicity, Skin Irritation, and Aquatic Toxicity have been used. 

The different dialects of XML (XHTML, KML) are constrained by XML schemas (W3C, 2004). These schemas are critical to the success of XML. They are used to ensure that an XML file adheres to a well-defined structure. Schemas are themselves XML files, which must conform to the XSD specification. Schema designers are free to develop constraints to varying degrees. Forcing an XML file to be compatible with a tightly-constrained schema frees developers from having to write their own data validation procedures. This leads to a great simplification of data manipulation software. 

Modeling studies are most useful when experimentally detenriined structures are of modest quality and suitable force-field potentials and modeling software are available. Although statistical methods such as Monte Carlo and molecular dynamics would be preferred in solution or other disordered states, we feel that energy minimization criteria are valid for static, ordered structures such as crystals. 

The ISO V model for system development life cycle in computer software validation is a structured description of such a process. In this instance, the basic V model has been adapted for analytical method validation and is shown in Figure 1. 

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