Recent Advances in QSAR Studies: Methods and Applications (Google eBook)
Tomasz Puzyn, Jerzy Leszczynski, Mark T. D. Cronin
Springer Science & Business Media, Jan 19, 2010 - Biochemistry - 427 pages
This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part is handbook-esque and consists of a comprehensive review of QSAR methodology written by outstanding scientists and highly experienced lecturers. It focuses on methodology and new ideas, providing readers with an idea of recent trends and developments in each part of QSAR strategy (descriptors, methods of modelling, validation). The second part highlights the interdisciplinary aspects and new areas of QSAR modelling. It outlines the theoretical framework together with practical applications. The most optimal solutions (descriptors, mathematical/statistical methods, validation) in the individual areas of interest (environmental risk assessment, drug design, etc.) are also discussed in more detail. “Recent Advances in QSAR Studies: Methods and Applications” is targeted at scientists focussed on developing new methodologies as well as researchers engaged in trying to solve specific problems via QSAR.
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3D-QSAR adjacency matrix ADME afﬁnity algorithm analysis analytes applicability domain approach assessment atomic properties autocorrelation binding bioavailability biological activity calculated Chapter Chem Inf Comput chemistry chemometric Chromatogr chromatographic classiﬁcation CoMFA compounds correlation Cronin MTD cross-validation data set databases deﬁned deﬁnition derived distance drug design effects efﬁcient eigenvalues electronic electrophilicity endpoints energy environmental estimator evaluation experimental ﬁeld ﬁrst fragments fullerene function Gramatica HiT QSAR HPLC hydrophobic identiﬁcation Inf Comput Sci inﬂuence inhibitors interactions ligands linear lipophilicity log kw matrix mechanisms mechanistic methods molecular descriptors molecular graph molecular structure molecule multivariate nanomaterials nanoparticles obtained OECD outliers parameters partial least squares partition coefﬁcient pharmacophore potential prediction protein Q)SAR QSAR models QSAR studies QSPR QSRR read-across regression retention robust RP HPLC selection signiﬁcant silico speciﬁc Springer Science+Business Media stationary phases statistical structure–activity relationship test set toxicity Toxicol toxicological training set validation values variables vertexes xenobiotics