Quantitative structure-activity relationships overview

Quantitative Structure—Activity Relationships (QSAR). Quantitative Stmcture—Activity Relationships (QSAR) is the name given to a broad spectmm of modeling methods which attempt to relate the biological activities of molecules to specific stmctural features, and do so in a quantitative manner (see Enzyme INHIBITORS). The method has been extensively appHed. The concepts involved in QSAR studies and a brief overview of the methodology and appHcations are given here. 

The second modeling approach discussed in this section presents an overview of the fundamentals of quantitative structure-activity relationships (i.e., QSARs [102-130]) and quantitative structure-property relationships (i.e., QSPRs [131-139]). It will show how such an approach can be used in order to estimate and predict sorption/desorption coefficients of various organic pollutants in environmental systems. 

This chapter provides a brief overview of chemoinformatics and its applications to chemical library design. It is meant to be a quick starter and to serve as an invitation to readers for more in-depth exploration of the field. The topics covered in this chapter are chemical representation, chemical data and data mining, molecular descriptors, chemical space and dimension reduction, quantitative structure-activity relationship, similarity, diversity, and multiobjective optimization. 

Bradbury SP, Russom CL, Ankley GT, Schultz TW, Walker JD. 2003. Overview of data and conceptual approaches for deivation of quantitative structure-activity relationships for ecotoxicological effects of organic chemicals. Environ Toxicol Chem 22 1789-1798. 

Russom CL, Breton RL, Walker JD, Bradbury SP. 2003. An overview of the use of quantitative structure-activity relationships for ranking and prioritizing large chemical inventories for environmental risk assessments. Environ Toxicol Chem 22 ... 

Bradbury, S.P., Quantitative structure-activity-relationships and ecological risk assessment an overview of predictive aquatic toxicology research, Toxicol. Lett., 79, 229-237, 1994. 

---