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Statistical modelling of molecular descriptors in QSAR/QSPR

Author: Matthias Dehmer; Kurt Varmuza; Danail Bonchev
Publisher: Weinheim : Wiley-Blackwell, ©2012.
Series: Quantitative and network biology, v. 2; Quantitative and network biology.
Edition/Format:   Print book : EnglishView all editions and formats

Written by a high-profile international author and editor team, this handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods for designing  Read more...


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Document Type: Book
All Authors / Contributors: Matthias Dehmer; Kurt Varmuza; Danail Bonchev
ISBN: 9783527324347 3527324348
OCLC Number: 781385572
Description: xix, 436 pages : illustrations.
Contents: Current Modeling Methods used in QSAR/QSPR (Liew Chin Yee and Yap Chun Wei) Developing Best Practices for Descriptor-Based Property Prediction: Appropriate Matching of Datasets, Descriptors, Methods, and Expectations (Michael Krein, Tao-wei Huang, Lisa Morkowchuk, Dimitris K. Agrafiotis, and Curt M. Breneman) Mold Molecular Descriptors for QSAR (Huixiao Hong, Svetoslav Slavov, Weigong Ge, Feng Qian, Zhenqiang Su, Hong Fang, Yiyu Cheng, Roger Perkins, Leming Shi and Weida Tong) Multivariate Analysis of Molecular Descriptors (Viviana Consonni and Roberto Todeschini) Partial Order Ranking and Linear Modeling: Their Use in Predictive QSAR/QSPR Studies (Andrew G. Mercader, Eduardo A. Castro) Graph-theoretical Descriptors for Branched Polymers (Koh-hei Nitta) Structural Similarity based Approaches for the Development of Clustering and QSPR/QSAR Models in Chemical Databases (Irene Luque Ruiz, Gonzalo Cerruela Garcia and Miguel Angel Gomez-Nieto) Statistical Methods for Predicting Compound Recovery Rates for Ligand-based Virtual Screening and Assessing the Probability of Activity (Martin Vogt and Jurgen Bajorath) Molecular Descriptors and the Electronic Structure (Horst Boegel) New types of Descriptors and Models in QSAR/QSPR (Christian Kramer and Timothy Clark) Consensus Models of Activity Landscapes (Jose L. Medina-Franco, Austin B. Yongye and Fabian Lopez-Vallejo) Reverse Engineering Chemical Reaction Networks from Time Series Data (Dominic P. Searson, Mark J. Willis and Allen Wright) Reduction of Dimensionality, Order and Classification in Spaces of Theoretical Descriptions of Molecules. An Approach based on Metrics, Pattern Recognition Techniques and Graph Theoretic Considerations (George Maroulis) The Analysis of Organic Reaction Pathways by Brownian Processing (Daniel J. Graham) Generation of Chemical Transformations - Reaction Pathways Prediction and Synthesis Design (Grazyna Nowak and Grzegorz Fic)
Series Title: Quantitative and network biology, v. 2; Quantitative and network biology.
Responsibility: edited by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev.


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In summary, Statistical Modelling of Molecular Descriptors in QSAR/QSPR" is a valuable treatise, aimed at practitioners, useful both for beginners and experts. It should be a must for any decent Read more...

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