Databases In-House

Although the steps outlined above would in theory be capable of generating a quantitative database, it seems unrealistic to expect the degree of cooperation that would be required across the industry to develop such a resource. A more likely possibility is that large multinationals will support the development of in-house databases, possibly using the same approach as advocated here. 

Neither database generally offers the possibility of integrating into it the greater number of values and test data that may already be established by users or processors. These organizations have data for their own internal use, and their goal has been to integrate all these types of data sources. Such in-house databases are at present available under operating system BS 2000 and in conjunction with the database software known as Adabas. 

Product form in-house database with editor function... 

The previous sections have summarized the basic techniques available for searching chemical databases for specific types of query. Another important database application is compound selection, the ability to select a subset of a database for submission to a biological testing program. The selection procedure can be applied to in-house databases, to externally available compound collections, or to virtual libraries, that is, sets of compounds that could potentially be synthesized. 

Tetko, I. V., Bruneau, P. Application of ALOGPS to predict 1-octanol/water distribution coefficients, log P, and log D, of AstraZeneca in-house database. 

In order to be appUed the models should be predictive. Unfortunately, the models frequently fail and demonstrate significantly lower prediction ability compared to the estimated one, when they are applied to new unseen data [100-103, 106]. One of the main reasons for such failures can be the lack of available experimental data and difficulties in calculating log D, as discussed in Section 16.4.2. Another problem of low prediction ability of log D models can be attributed to different chemical diversity of molecules in the in-house databases compared to the training sets used to develop the programs. 

Decornez et al. used a generalized kinase model and a combination of 2D (fingerprint based similarity) and 3D methods (docking) to develop a kinase family focused library (15). The authors used 2800 kinase inhibitors compounds as a reference for a 2D search of their in-house database of 260 compounds... 

SeeDs-2 library was generated from their in-house database called rCat of 1,622,763 unique chemical compounds assembled from 23 suppliers (25). The filtering cascade began with MW (same as SeeDs-1), then the functional groups and solubility filters which resulted in 43 unique compounds (no overlap with SeeDs-1). These were then clustered by 2D, 3-point pharma-cophoric features to provide 3 clusters, and the centroids of each cluster was submitted for chemist review. Of the 395 selected compounds that were ordered, 357 passed QC to become the SeeDs-2 fragment library. 

The high-throughput production of data at each level of the combinatorial loop enforces an automated flow of data, which requires automated acquisition and retrieval. Since no database adapted to the specific case of heterogeneous catalysis is currently available (except those included in soft- and hardware packages provided by specialised companies, but at prices that academic groups cannot afford), the only solution was to develop an in-house database that fitted exactly the laboratory requirements. 

Screened an in-house database of -500,000 compounds, subsequently providing 186 virtual hits that do not appear to have been tested in vitro... 

ORNL (U.S. Oak Ridge National Laboratory) IN-HOUSE DATABASES CHEMICAL UNIT RECORD ESTIMATES (CURE)... 

MDL Information Systems, Inc. Owned by Elsevier Science Publishing, MDL is a longtime provider of in-house databases and software. Databases include the following ... 

Step 1. From an in-house database, one of the various commercial directories of CROs, or a consultant s database, the sponsor should select those CROs that offer the desired range of services and claim to have experience in the target therapeutic area. 

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