Compound registration example

Obviously a compound registration system is already a fundamental part of the informatics infrastructure for any pharmaceutical company. However, there is a powerful efficiency gain in not having scientists input information twice into different systems the reaction information into the ELN and then the product molecules into the registration system. One would rather have a mechanism of pushing the product molecule information from the ELN to the registration system. The obvious corollary to this is to have the ability to retrieve compound information from the registration system and have it automatically entered into the ELN—an example would be for the scientist to... 

Service-oriented architecture (SOA) is a hot topic these days and is considered by many people to be the enterprise computing framework of the future. In SOA, each software unit runs on a piece of hardware as a service that can be called by many different consumers. For example, a compound registration service can be called by a library enumeration tool and a chemistry e-notebook to fulfill compound registration tasks. The most popular SOA is Web services that are based on HTTP and XML or SOAP standards although SOA as a concept has existed for awhile and is not limited to Web services. SOA has a lot of advantages, the most important of which is code reuse and improved productivity. However, it also presents a lot of challenges. 

The compound registration process uses some reference data that do not change very often. Examples of these data are Research Projects, Assays, People, and Salts. These ancillary data are usually accessed by CRS using some lookup mechanism, such as by name, site, and id. 

The MMV has been particularly successful in drug discovery and development, from lead generation to compound registration (see Chapter 25). Its full portfolio is continuously updated and available on the MMV Web site [39]. Two salient examples are briefly described next. 

High-performance liquid chromatographic methods are the most common form of analytical technique used to support drug product registration. An example of a validation protocol for an HPLC assay and related compounds method is provided in Example 2. 

Here, the important aspect is that the QSAR models, from different sources, and also those developed within CAESAR, for instance, will be integrated, evaluating their possible use. Indeed, the final target of the registration is the overall information about the acceptability or otherwise of the chemical substance. It may happen that for a certain compound, the toxicity is not so critical because the exposure scenario reduces the concern, for instance. Thus, QSAR is only one component of a more complex strategy for the evaluation of the chemical substances. Multiple factors have to be considered, and also data from different sources. OSIRIS will be important because it will organize these multiple sources into a combined scheme, and thus provide practical examples of the use of QSAR. It is also important to notice that this means that the QSAR methods are tools that are suitable for integration with other approaches, not necessarily alternative, but supplementary tools. 

Throughout the world comprehensive investigations on quantities of radioactive fall-out took place. Because most of these registrations were carried out by military authorities only few of the results have been published. Investigations started to find out how to prevent or diminish the injurious effects. For example, other compounds were added to the soil to reduce the uptake of radioactive elements in plants. The results from this type of investigations were published to a greater extent. 

The first step in the laboratory study of developmental toxicity is determination of the substance to be tested. This might be straightforward in drug or pesticide registration studies because only a single pure compound is of concern. In the case of complex mixtures, however, selection of the test substance(s) for the particular condition(s) and route(s) of exposure can be very difficult. For example, gasoline, diesel fuel, or aviation fuel each contain more than 250 diverse hydrocarbons, which change with source of the crude oil, the products are formulated differently... 

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