Advances in Mathematical Chemistry and Applications

Volume 1


Subhash C. Basak, Guillermo Restrepo, José L. Villaveces

DOI: 10.2174/97816080592871140101
eISBN: 978-1-60805-928-7, 2014
ISBN: 978-1-60805-929-4
ISSN: 2542-369X (Print)
ISSN: 2352-7668 (Online)

Indexed in: Book Citation Index, Science Edition, EBSCO.

“Advances in Mathematical Chemistry and Applications, Volume 1” highlights the emerging discipline of mathematical chemistry, or, more...[view complete introduction]
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Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology

- Pp. 222-250 (29)

Marjan Vračko


In the chapter we present a short overview of QSAR (Quantitative Structure- Activity Relationship) modeling. The QSAR paradigm grounds on an assumption that properties of a compound depend on its chemical structure. In its final form a QSAR model is expressed as a mathematical relationship between molecular structure and property. A model is built on existing knowledge, i.e., on a set of compounds with known structures and known properties. The QSAR models are widely used in rational drug design and in the environmental toxicology. As examples we present a case study of QSAR modeling in searching for new anti-tuberculosis drugs and the predictions of five toxicological endpoints with the internet available program CAESAR.

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