MERCK database

OtherD t b ses. Available from different vendors (Table 8). For example, the researcher can obtain physical properties by usiag the Merck Index Online or the Dictionary of Organic Compounds available by Chapman and Hall Chemical Database. In DIALOG, numeric databases are collected under the name of CHEMPROP. 

There are many products based on these life sciences standards, such as the aforementioned gene expression standard that is used in Rosetta Merck s Resolver product and the European Bioinformatics Institute s (EBI) Array-Express database. The LECIS (Laboratory Equipment Control Interface Specification) standard is used by Creon as part of their Q-DIS data standard support (note that one of the authors was the finalization task force chairperson for this standard). 

ChemDraw Ultra 7.0, Chem3D Ultra 7.0, and ChemFinder Pro 7.0 became available in 2002. E-Notebook Ultra 7.0, BioAssay Pro 7.0, MOPAC, Gaussian GAMESS interfaces, ChemSAR Server Excel, CLogP, Purchasing for Excel, CombiChem/Excel, as well as the full set of Chemlnfo databases, including ChemACX ChemACX-SC, The Merck Index and ChemMSDX have been added to ChemOffice Pro. 

The examples from SciFinder and the Merck Index are not intended to question the quality of these products, which we consider to be outstanding. They are invaluable resources to many chemists worldwide, and the error rate in these two databases is insignificant if one takes into account the enormous volume of indexed data. One of us has published a structure-activity paper on HIV-protease inhibitors [31] where a modified peptide was present in both the training set and the test set. Al Leo of Pomona College has recently [32] detected 100 chemical and name errors in the printed version of the sixth edition of Burger s Medicinal Chemistry [33], errors that will be corrected in the on-line edition [34]. One can never be too careful in verifying the available information, in particular if one is to invest a significant amount of resources in that area. 

In the technique of post hoc design, a set of descriptors are built up by examination of a set of compounds active at a particular receptor family or sub-class. Normally, the set of drugs would be from a commercial database such as MDDR or the Merck Index, etc. and the descriptors would usually be substructural fragment or key based. One example would be the GPCR-PA+ sub-class referred to above, where BCUT descriptors have been used to aid the design of a focused library of aroimd 2000 compoimds based on 8 scaffolds. Libraries have also been constructed based on peptidomimetic principles as well as on the concepts of privileged structures. ... 

It is inconvenient to have to specify two measures, i.e., recall and precision, to quantify the effectiveness of a search. The Merck group have made extensive use of the enrichment factor, i.e., the number of actives retrieved relative to the number that would have been retrieved if compounds had been picked from the database at random (12). Thus, using the notation of Table 1, the enrichment factor at some point, n, in the ranking resulting from a similarity search is given by... 

Specialized properties that are not covered in these standard databases can be found in specialized books. The properties of food can be found in Physical Properties of Foods (Peleg and Bagley 1983). The properties of many petroleum products can be found in Petroleum Products Handbook (Guthrie 1960). The Merck Index (1996) lists chemicals, drugs, and biologicals. 

These results were used to screen a virtual database of primary amine fragments to enhance binding affinity in the P3 pocket using a related scaffold as shown in Figure 9.15. The virtual screening was quickly accomplished through Merck s in-house web-based tools described in Section 9.6 and was in fact a test of these tools. 

LIPID Membrane lipid structures Merck manual Monosaccharide database Mptopo Membrane protein topology PDB 3D structures of biomacromolecules RNA modification database RNA Structure database Spectral Database Systems (SDBS)... 

Chemical Databases ChemACX Database, ChemSAR Properties, The Merck Index, Chemical Databases... 

Figure 2.5 Plot of the first two principal components obtained from a database containing (a) a random selection of combinatorial compounds (red, w=65 000) (b) Merck natural products (yellow, w=595) and (c) the top 200 drugs in 2006 (blue, w=137).

In-house chemical information management systems began to emerge at some of the larger chemical and pharmaceutical firms. These included CONTRAST and SOCRATES at Pfizer, SYNLIB at SmithKline, COUSIN at Upjohn, MSDRL/CSIS at Merck, and CROSSBOW at ICI (27). The Chemical Abstracts database was made available online in 1967 (28). In 1980 this became CAS ONLINE. A compre-... 

The second study was a case-control study sponsored by Merck Co (the manufacturers of celecoxib), in which the risk of acute thromboembohc cardiovascular events among 16 937 patients aged 40-75 years with rheumatoid arthritis using naproxen was examined using the British General Practice Research Database (52). Each patient with a first... 

Patent information is often included in other drug information databases. The Merck Index has long included a patent listing for most of the compounds it covers. Patent references are provided in drug pipeline resources such as PharmaProjects, IDdbS, IMS LifeCycle and IMS Patent Focus. The scope of the information varies from the merely anecdotal to the nearly complete. Although these may be excellent places to start a pharmaceutical patent search, please bear in mind that patent data is not always comprehensive in these types of databases. More detailed information about pipeline databases can be found in the chapter on Competitive Intelligence. ... 

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