Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology
- By Marjan Vračko1
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View Affiliations Hide Affiliations1 Kemijski intitut/National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia
- Source: Advances in Mathematical Chemistry and Applications: Volume 1 Revised Edition , pp 222-250
- Publication Date: October 2015
- Language: English
Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology, Page 1 of 1
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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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