By Mark T. D. Cronin (auth.), Tomasz Puzyn, Jerzy Leszczynski, Mark T. Cronin (eds.)
Recent Advances in QSAR stories: equipment and Applications offers an interdisciplinary evaluation at the most modern advances in QSAR reports. the 1st a part of this quantity is handbook-esque and involves a accomplished assessment of QSAR technique written by way of remarkable scientists and hugely skilled academics. It makes a speciality of technique and new rules, delivering readers with an idea of modern developments and advancements in every one a part of QSAR approach (descriptors, equipment of modelling, validation). the second one a part of this quantity highlights the interdisciplinary features and new components of QSAR modelling. It outlines the theoretical framework including useful functions. the main optimum suggestions (descriptors, mathematical/statistical tools, validation) within the person components of curiosity (environmental chance review, drug layout, etc.) also are mentioned in additional detail.
Recent Advances in QSAR reviews: equipment and Applications is concentrated at scientists who're focussed on constructing new methodologies in addition to researchers who're engaged in attempting to remedy particular difficulties through QSAR. also, this quantity may still function an important connection with advertise interactions among individuals of the tutorial neighborhood and industry.
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Additional resources for Recent Advances in QSAR Studies: Methods and Applications
Example text
They can be both experimental physico-chemical properties of molecules and theoretical indexes calculated by mathematical formulas or computational algorithms. Thus, molecular descriptors, which are closely connected to the concept of molecular structure, play a fundamental role in scientific research, being the theoretical core of a complex network of knowledge, as it is shown in Figure 3-1. Molecular descriptors are derived by applying principles from several different theories, such as quantum-chemistry, information theory, organic chemistry, graph theory.
In 1864, he published an important paper on the “Theory of Isomeric Compounds” in which, using his graphical formulae, he discussed various types of isomerism [5], guessing the link between mathematics and chemistry. Later, CrumBrown and Fraser [6,7] proposed the existence of a correlation between biological activity of different alkaloids and their molecular constitution. More specifically, the physiological action of a substance in a certain biological system ( ) was defined as a function (f) of its chemical constitution (C) [Eq.
Pearson Education Limited, Harlow 6. Foresman JB, Frisch A (1996) Exploring Chemistry with Electronic Structure Methods, 2nd edn. , Pittsburgh. 7. Dewar MJS, Zoebisch EG, Healy EF et al. (1985) AM1: A new general purpose quantum mechanical molecular model. J Am Chem Soc 107:3902–3909 8. Rocha GB, Freire RO, Simas AM et al. (2006) RM1: A reparameterisation of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. J Comput Chem 27:1101–1111 9. Koch W, Holthausen MC (2000) A chemist’s guide to density functional theory.