نتایج جستجو برای: quantitative structureactivity relationship

تعداد نتایج: 845554  

Journal: :Journal of chemical information and computer sciences 2001
Alan R. Katritzky Ruslan Petrukhin Ritu Jain Mati Karelson

A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-...

Journal: :Computers & Chemical Engineering 2007
Alan R. Katritzky Svetoslav H. Slavov Dimitar A. Dobchev Mati Karelson

A novel QSPR development technique is proposed with the aim to combine the advantages of the two methods most frequently applied. A quantitative structure-property relationship (QSPR) is developed using this technique to relate the molecular structures of 645 diverse organic compounds to their vapor pressures at 25 C expressed as logVP. The compounds are encoded with topological, electronic, ge...

Journal: :Journal of Chemical Information and Computer Sciences 1998
Alan R. Katritzky Lan Mu Mati Karelson

Quantitative structure-property relationships (QSPR) of critical temperatures with small numbers of physically significant molecular descriptors are developed using the CODESSA (comprehensive descriptors for structural and statistical analysis) technique. A highly significant one-parameter model correlates to the critical temperatures of 76 hydrocarbons at R2 ) 0.953. A successful three-paramet...

2009

In this chapter, we will look at what is meant by positivist research, and consider how a positivist approach to research leads to the use of experimental and quantitative methods. We will also be introducing you to the idea of research paradigms. This is important because carrying out research involves an understanding of the philosophy that underpins the research – or ‘paradigm’ – because thi...

2010
Kyaw Zeyar Myint Xiang-Qun Xie

This paper provides an overview of recently developed two dimensional (2D) fragment-based QSAR methods as well as other multi-dimensional approaches. In particular, we present recent fragment-based QSAR methods such as fragment-similarity-based QSAR (FS-QSAR), fragment-based QSAR (FB-QSAR), Hologram QSAR (HQSAR), and top priority fragment QSAR in addition to 3D- and nD-QSAR methods such as comp...

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