Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology
Pp. 222-250 (29)
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,
Kemijski inštitut/National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia.