SPORE database

Here, we would like to briefly discuss basic peculiarities of the solid matrices, the various categories of linkers and some reaction types of established significance for combinatorial chemistry. For more comprehensive compilations of solid-phase reactions, the reader is referred to specific reviews [1-5] and commercial electronic databases (e.g. SPORE [6] or SPS [7]). 

SPORE (Solid Phase Organic Reactions) database ver, 1, MDL Molecular Design Ltd., San Leandro. 2003. 

One problem associated with soHd-phase organic synthesis is the ill-defined nature of a polymer bead from the perspective of reaction databases. As a result, most databases do not contain any of this chemistry. The only dedicated database is the SPORE database (Solid-Phase Organic Reactions), maintained by the FIZ Institute (Berlin, Germany) and commercialized by MDL Information Systems on their Reaction Browser or DiscoveryGate platforms. 

Figure 13.12 MALDI spectra of the tryptic digests generated in situ from (a) Bacillus subtilis 168, (b) Bacillus anthracis Sterne, (c) Bacillus cereus T, (d) Bacillus thuringiensis subs. Kurstaki HD-1 and (e) Bacillus globigii spores, and analyzed with the miniaturized TOF mass spectrometer. Peaks that were matched to peptides in the SASP database are numbered 1-39. Peaks that occur in more than one spectrum carry the same number. (Reprinted with permission from ref. 37).

The following list of combinatorial synthesis schemes (Figure 4) is a collection of examples which fulfil the criteria of broad applicability. More comprehensive compilations have been published in specific reviews [3,4]. For subscribers, electronic databases such as SPORE (Molecular Design, Ltd., San Leandro, CA) or SPS (Synopsys Scientific Systems, Ltd., Leeds, U.K.) are excellent vehicles with which to keep up to date on the latest developments in solid-phase synthesis and carry out structure searches. 

The capability to identify an intact protein by deducing its partial amino acid sequence (a sequence tag) in a Fourier transform ion cyclotron resonance (FTICR) MS/MS experiment and subsequent homology search in a proteome database was first demonstrated by Mortz et al. [38]. In analogy to bottom-up proteomics, unambiguous identification of one or more intact protein biomarkers by top-down proteomics allows successful microorganism identification (provided the proteome database contains both the respective protein sequences and the respective organism sources). Top-down proteomics approaches for Bacillus spore protein biomarkers and from there Bacillus species identification have been also described [27,45]. For instance, biomarker proteins from Bacillus cereus T spores have been analyzed... 

FIZ Chemie = Fachinformation.szentrum Cheniie ISl = institute for Scientific Information IRDAS = ISIS reaction database access system ISIS = integrated scientific information system JSM = Journal of Synthetic Methods MACCS = molecule access system MOS = Metlwd.s in Organic Synthesis, ORAC = Organic Reaction Acce.ss by Computer REACCS = Reaction Access System SMD = standard molecular data SPORE = Solid Phase Organic Reactions, STN = Scientific and Technical Information Network SYNLIB = Synthesis Library. 

MDL provides several collections of novel syntheses and preparative methods in organic chemistry (from 1946) with varying selection criteria. Database offerings include the Cheminform Reaction Library (Cheminform RXL) Comprehensive Heterocyclic Chemistry (CHC) Current Synthetic Methodology (CSM) REACCS-JSM ORGSYN and Solid-Phase Organic Reactions (SPORE). 

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