Download Chemoinformatics: Concepts, Methods, and Tools for Drug by Gerald M. Maggiora, Veerabahu Shanmugasundaram (auth.), PDF

By Gerald M. Maggiora, Veerabahu Shanmugasundaram (auth.), Jürgen Bajorath (eds.)

In the post-genomic period, the function informatics applied sciences performs in chemical and pharmaceutical learn has develop into more and more vital in information administration and lead-compound identity. In Chemoinformatics: thoughts, tools, and instruments for Drug Discovery, well-recognized pioneers and investigators from different specialist environments survey the main techniques within the box, describe state-of-the-art tools, and supply exemplary pharmaceutical functions. The authors clarify the speculation in the back of the the most important innovations of molecular similarity and variety, describe the hard efforts to take advantage of chemoinformatics techniques to digital and high-throughput screening, and light up the most recent advancements in multidimensional QSAR research. different issues of curiosity comprise using partitioning algorithms and class tools for reading huge compound databases, screening units, and digital screening for energetic molecules; various methods to focus on class-specific library layout; the iteration of novel sessions of molecular descriptors; and Web-based instruments for chemical database entry and administration. additionally provided are various equipment for describing molecular chirality and conformational parameters and for predicting the drug-like personality and simple ADME homes of compounds in keeping with modeling their putative interactions with cytochrome P450 isoforms.
cutting-edge and simple, Chemoinformatics: strategies, equipment, and instruments for Drug Discovery illuminates the conceptual and methodological range of this swiftly evolving box and gives instructive examples of state of the art functions within the drug discovery process.

Show description

Read or Download Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery PDF

Best chemistry books

Acute Exposure Guideline Levels for Selected Airborne Chemicals: Vol 1

Within the Bhopal catastrophe of 1984, nearly 2,000 citizens residing close to a chemical plant have been killed and 20,000 extra suffered irreversible harm to their eyes and lungs following the unintended unencumber of methyl isocyanate. This tragedy served to concentration overseas consciousness at the want for governments to spot harmful elements and support neighborhood groups in making plans find out how to take care of emergency exposures.

Additional resources for Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery

Example text

J. Chemometrics 7, 227–242. 12. Rush, J. A. (1999) Cell-based methods for sampling high-dimensional spaces. In Rational drug design, Truhlar, D. , Howe, W. , et al. ), Springer, New York, pp. 73–79. 13. Rohrbaugh, R. H. and Jurs, P. C. (1987) Descriptions of molecular shape applied 13 in studies of structure/activity and structure/property relationships. Anal. Chim. Acta 199, 99–109. 14. Verloop, A. (1987) The STERIMOL approach to drug design. Marcel Dekker, New York. 15. Mulliken, R. S. (1955) Electronic population analysis on LCAO-MO molecular wave functions.

S. and Smith, K. M. (1998) Novel software tools for chemical diversity. Perspec. Drug Disc. Design 9/10/11, 339–353. 30. , Rohrer, D. , and Maggiora, G. M. (1997) MIMIC: A molecular-field 30 matching program. Exploiting applicability of molecular similarity approaches. J. Comput. Chem. 18, 934–954. 31. Thorner, D. , Wright, P. , and Taylor, R. (1997) Similarity searching in files of three-dimensional chemical structures: Representation and searching of molecular electrostatic potentials using field-graphs.

1989) A review and examination of mathematical spaces underlying molecular similarity analysis. J. Math. Chem. 3, 117–145. 9. Borg, I. and Groenen, P. (1997) Modern multidimensional scaling. Springer, New York. 10. Jolliffe, I. T. (2002) Principal component analysis, 2nd ed. Springer, New York. 11. , and Karcher, W. (1993). Non-linear mapping for structure-activity and structure-property modeling. J. Chemometrics 7, 227–242. 12. Rush, J. A. (1999) Cell-based methods for sampling high-dimensional spaces.

Download PDF sample

Rated 4.22 of 5 – based on 33 votes