An Introduction to Chemoinformatics by Andrew R. Leach, V. J. Gillet

By Andrew R. Leach, V. J. Gillet

This booklet goals to supply an advent to the foremost strategies of chemoinformatics. it's the first textual content written particularly for this box. the 1st a part of the ebook offers with the illustration of 2nd and 3D molecular buildings, the calculation of molecular descriptors and the development of mathematical versions. the second one half describes different very important subject matters together with molecular similarity and variety, the research of enormous facts units, digital screening, and library layout. easy illustrative examples are used all through to demonstrate key options, supplemented with case stories from the literature.

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Example text

A more comprehensive range of such intermolecular interactions is now available via the IsoStar program [Bruno et al. 1997]. For example, Figure 2-2 shows the distribution of OH groups about the ester functional group in small-molecule crystal structures, demonstrating that the carbonyl oxygen is a much stronger acceptor than the ether oxygen. The PDB has been used extensively to further our understanding of the nature of protein structure and its relationship to the amino acid sequence. For example, various classification schemes have been proposed for dividing protein structures into families [Orengo et al.

1989]. One approach is to identify all of the rings. Thus for example in decalin one would identify the two 6-membered rings together with the encompassing 10-membered ring. A common alternative is to identify the so-called Smallest Set of Smallest Rings (SSSR). This is a set of rings from which all others in the molecular graph can be constructed. Moreover, it comprises those rings containing the fewest atoms. Thus, for example, in decalin the SSSR contains two 6-membered rings. The SSSRs for some ring systems are shown in Figure 1-11.

Find all deposited reaction schemes which involve the reduction of an aliphatic aldehyde to an alcohol where the temperature is less than 150◦ C and the yield is greater than 75%”). As might be expected from our discussion above, the design of reaction database systems is a very complex task if all of the above criteria are to be satisfied. The earliest reaction database systems were purely text-based, enabling queries for information such as authors, compound name and compound formula via the use of keywords.

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