SPECS database

A second example of a VS exercise that was largely fingerprint-based was that of Boecker et al., in search of novel series for dopamine D2 and dopamine D3 blockers [65]. A set of known actives consisting of 472 dopamine D2 and D3 ligands was assembled from the literature. The SPECS database of 230,000 compounds was chosen from which to identify compounds. Two descriptor sets were calculated MOE2D [51] and CATS3D [77] for both query and database molecules. Neighbors... 

Li et al. [48] described a virtual screen on the SPECS database to identify inhibitors for the cysteine protease falcipain-2 as promising target for malaria treatment. Based on the available X-ray structure of falcipain-2, two different docking protocols based on Glide [47] and GAsDock [49] were employed to identify 28 nonpeptidic inhibitors. The best compound exhibited an IC50 value of 2.4 pM (Figure 12.2b). Further biochemical evaluations showed that the best inhibitor interacts noncovalently with the active site of this cysteine protease. 

It is possible to implement the Scheduler without a Session class and without unique and distinct objects for each session such an approach would be quite common when you re assembling existing implementation components or legacy systems, such as a calendar (with events) and an employee database (with employees). When designing, some people like to distinguish those types they have decided to implement—design types— from those that are used simply to help write a specification—spec types. Design types can be drawn with a heavier border. 

System makes sure all required data are entered (see Compound Registration Required and Optional Data Supplement). System performs uniqueness check against the database (see Uniqueness Check Business Rules Supplement). If the structure is unique, System registers the compound with a new sample identifier (see Sample Identifier Generation Rules Supplement). If it is not unique, System displays the compound to be registered and the hit compounds from uniqueness search and prompts die Chemist to resolve (see Resolve Compounds Use Case Spec). 

Charles P. Sturrock and Edwin F. Begley, Computerization and Networking of Materials Databases Fourth Volume, Papers presented at the Fourth International Symposium on the Computerization and Use of Materials Property Data held in Gaithersburg, Maryland, 6-8 October 1993, in ASTM Spec. Tech. Publ., STP 1257, ASTM, Philadelphia, 1995. 

Linstrom PJ, Mallard WG (eds) (2001) IR and mass spectra. In NIST Chemistry Web-Book, NIST Standard Reference Database Number 69NIST Mass Spec Data Center, Stein SE, director, July 2001, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http //webbook.nist.gov)... 

Bioinformatics The use of information technology to analyze data obtained from proteomic analysis. An example is the use of databases such as SWISSPROT to identify proteins from sequence information determined by the mass spec-trometric analysis of peptides. See Wang, J.T.L., Data Mining in Bioinformatics, Springer, London, 2005 Lesk, A.M., Introduction to Bioinformatics, Oxford University Press, New York, 2005 Englbrecht, C.C. and Facius, A., Bioinformatics challenges in proteomics. Comb. Chem. High... 

Now that you ve identified the key inputs, the rest of the plan will concentrate on how to keep the process in control. Specification (spec) limits are proven standards or measurements that set the boundaries for each input or output. When the output is operating within these boundaries (in spec), the process remains in control. When the output operates outside spec limits, the process goes out of control. Spec limits can be a variable range (such as the 1.5 to 3.5 second range for our drive-through camera to snap a picture), or an attribute (we use yes/no for our database input because the driver s image is either in the database or it s not). 

CE and for developing methods based on chemical structures and retained chromatographic knowledge. Package is integrated with ACD/Spec Manager (MS, NMR, IR, UV-Vis) and with ACD database for log P, log D, and pKa. Able to import data from major chromatography data systems. HPLC system for automated method development ... 

In hardware sizing and capacity planning, two sources of data are used. The first is the server capacity, often given as a SPEC mark, or the time in which a standard set of procedures is executed. A less-accurate measure of computing capacity is processor speed in cycles per second. Memory size may play a role in some calculations. BLAST queries, for example, are limited by the fetches from the disk the rule is, the more memory the better. Optimally, the entire nonredundant GenBank database can be stored in memory rather than on disk. The second component of the capacity analysis is the computation load, modeled as a typical workload factors. 

Database C spec, i activity organism Access Contents ... 

Hitchcock AP, Mancini DC (1994) Bibliography and database of inner shell excitation spectra of gas phase atoms and molecules. J Electron Spectrosc Rel Phenom 67 1-132 Hitchcock AP, Pocock M, Brion CE, Banna MS, Frost DC, McDowell CA, Wallbank (1978) Inner shell excitation and ionization of monohalobenzenes. J Electron Spec Rel Phen 13 345-360 Hitchcock AP, Brion CE (1979a) Inner shell electron energy loss studies of HCN and C2N2. Chem Phys 37 319-331... 

Eng, JK. 1994, An approach to correlate tandem mass spectral data of peptides with amino acid sequences in a protein database. J.Am.Soc.Mass Spec. 5 976-989. 

NIST Mass Spec Data Center. Mass spectra. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69 Lindstorm, P.J., Mallard, W.D., Eds. NIST Gaithersburg, MD, March 2003, 20899. 

JPL Microwave, Milhmeter, and Submillimeter Spectral Line Catalog http //spec.jpl.nasa.gov Cologne Database for Molecular Spectroscopy http //www.astro.mii-koelmde dms/... 

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