History, of QSAR

Kubinyi, H. (2002) From narcosis to hyperspace the history of QSAR. Quantit. Struct.-Act. Relat. 21, 348-356. 

Hansch C (1969) A quantitative approach to biochemical structure-activity relationships. Acc Chem Res 2 232-239 Kubinyi H (2002) From narcosis to hyperspace The history of QSAR. Quant Struct Act Relat 21 348-356 Lemont KB, Lowell H (1999) Molecular Structure Description The Electrotopological State. Academic Press, San Diego, CA, USA... 

Kubinyi H. From narcosis to hyperspace The history of QSAR. Quant Struct-Act Rel 2002 21 348-56. 

In this chapter, we briefly review the history of QSAR, the types of descriptors, the key methodologies and various aspects of model building and prediction in QSAR. A few examples are given to exemplify appropriate use of the available tools. 

Approach was used in deriving mechanistic information about odor intensity as well as insight into how this biological activity may be predicted. This paper will first briefly describe the history of QSAR, the QSAR parameters used, and how substituents for QSAR studies are selected. Several examples of the Hansch Approach used in taste and odor quality studies will next be presented. The balance of the paper will deal with the development of quantitative structure odor intensity relationships which will further expand upon the earlier study reported by this author (11). For example, the use of relatively new QSAR steric parameters in correlations with odor intensity data, and correlations of log P with literature odor intensity data determined on animal panels will be presented. This will be followed by conclusions derived from those studies, and areas of future work. 

There is a long history of efforts to find simple and interpretable /i and fi functions for various activities and properties (29, 30). The quest for predictive QSAR models started with Hammett s pioneer work to correlate molecular structures with chemical reactivities (30-32). However, the widespread applications of modern predictive QSAR and QSPR actually started with the seminal work of Hansch and coworkers on pesticides (29, 33, 34) and the developments of various powerful analysis tools, such as PLS (partial least squares) and neural networks, for multivariate analysis have fueled these widespread applications. Nowadays, numerous publications on guidelines, workflows, and... 

QSAR history started a century earlier than the history of molecular descriptors, being closely related to the development of the molecular structure theories. 

This review describes characteristics of OPIDN, history of the problem, species and age sensitivity, role of NTE and structure of OP compounds in OPIDN initiation presents the last data on molecular properties NTE and its physilogical role a problem of OPIDN promotion is discussed. More fully the problem of OPIDN risk assessment will be considered, in particular, assessment of neuropathic potential of OP compounds including QSAR modelling, and biomonitoring of human exposure to neuropathic OP compounds based on biosensor NTE analysis in whole blood. The current state of OPIDN prevention and treatment will be presented. 

At the time of going to press, two books are in the pipeline. One deals with reproductive and developmental toxicology while the other one discusses the long history of the topological indices in QSAR and QSPR and shows the new developments in the field. 

Throughout this chapter we will describe how wavelets can be used to analyze, clean, and encode molecular information in a dense and usable format, and we will show how wavelets provide a useful and stable means for representing molecular electronic property distributions for use in quantitative structure-activity relationship/quantitative structure-property relationship (QSAR/QSPR) modeling. Before that, however, some history of their place in signal analysis is appropriate. 

Gozalbes R, Doucet JP, Derouin F. Application of topological descriptors in QSAR and drug design history and new trends. Curr Drug Targets Infect Disord 2002 2(1) 93-102. 

Abstract Cancer is an important area of interest in the life sciences because it has been a major killer disease throughout human history. Heterocyclic molecules are well known to play a critical role in health care and pharmaceutical drug design. A number of heterocyclic compounds are available commercially as anticancer drugs. Interest in the application of structure-activity relationships has steadily increased in recent decades. Thus, development of the quantitative structure-activity relationship (QSAR) model on the cytotoxicity data of heterocyclic compound series against various cancer ceU lines should be of great importance. In this chapter, an attempt has been made to collect the... 

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