Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)

Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)

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“Advances in Mathematical Chemistry and Applications, Volume 1 (revised edition)” highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical ...
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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.


QSAR modeling, topological, electro-topological, quantum chemical descriptors, anti-tuberculosis drugs, fluoroquinolones, environmental sciences, oecd principles for validation of qsar models, caesar programs for bioconcentration factor, mutagenicity, carcinogenicity, skin sensitization, developmental toxicity.


Kemijski inštitut/National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia.