Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Advances in Mathematical Chemistry and Applications
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
