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Statistical modelling of molecular descriptors in QSAR/QSPR [electronic resource] / edited by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev.

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This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical...

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Bibliographic Details
Online Access: Full Text (via Wiley)
Other Authors: Dehmer, Matthias, 1968-, Varmuza, Kurt, 1942-, Bonchev, Danail
Other title:Statistical modeling of molecular descriptors in QSAR/QSPR.
Format: Electronic eBook
Language:English
Published: Weinheim : [Chichester] : Wiley-VCH ; [John Wiley, distributor], ©2012.
Series:Quantitative and network biology ; v. 2.
Subjects:
Bioinformatics.
Molecules > Models > Computer simulation.

MARC

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245 0 0 |a Statistical modelling of molecular descriptors in QSAR/QSPR  |h [electronic resource] /  |c edited by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev. 
246 3 |a Statistical modeling of molecular descriptors in QSAR/QSPR. 
260 |a Weinheim :  |b Wiley-VCH ;  |a [Chichester] :  |b [John Wiley, distributor],  |c ©2012. 
300 |a 1 online resource (xix, 436 pages) :  |b illustrations (some color) 
336 |a text  |b txt  |2 rdacontent. 
337 |a computer  |b c  |2 rdamedia. 
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347 |a data file. 
490 1 |a Quantitative and network biology ;  |v v. 2. 
505 0 |a Front Matter -- Current Modeling Methods Used in QSAR/QSPR / Liew Chin Yee, 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, 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, Weida Tong -- Multivariate Analysis of Molecular Descriptors / Viviana Consonni, 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, Miguel Angel G̤mez-Nieto -- Statistical Methods for Predicting Compound Recovery Rates for Ligand-Based Virtual Screening and Assessing the Probability of Activity / Martin Vogt, Jurgen Bajorath -- Molecular Descriptors and the Electronic Structure / Ḇgel Horst -- New Types of Descriptors and Models in QSAR/QSPR / Christian Kramer, Timothy Clark -- Consensus Models of Activity Landscapes / Još L Medina-Franco, Austin B Yongye, Fabian L̤pez-Vallejo -- Reverse Engineering Chemical Reaction Networks from Time Series Data / Dominic P Searson, Mark J Willis, 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 / Grazna Nowak, Grzegorz Fic -- Index. 
504 |a Includes bibliographical references and index. 
520 2 |a This handbook and ready reference presents a combination of statistical, information-theoretic, and data analysis methods to meet the challenge of designing empirical models involving molecular descriptors within bioinformatics. The topics range from investigating information processing in chemical and biological networks to studying statistical and information-theoretic techniques for analyzing chemical structures to employing data analysis and machine learning techniques for QSAR/QSPR. The high-profile international author and editor team ensures excellent coverage of the topic, making this a must-have for everyone working in chemoinformatics and structure-oriented drug design. 
588 0 |a Print version record. 
650 0 |a Bioinformatics.  |0 http://id.loc.gov/authorities/subjects/sh00003585. 
650 0 |a Molecules  |x Models  |x Computer simulation. 
650 7 |a Bioinformatics.  |2 fast  |0 (OCoLC)fst00832181. 
650 7 |a Molecules  |x Models  |x Computer simulation.  |2 fast  |0 (OCoLC)fst01024880. 
700 1 |a Dehmer, Matthias,  |d 1968-  |0 http://id.loc.gov/authorities/names/n2007078153  |1 http://isni.org/isni/0000000121002265. 
700 1 |a Varmuza, Kurt,  |d 1942-  |0 http://id.loc.gov/authorities/names/n80147090  |1 http://isni.org/isni/0000000120270399. 
700 1 |a Bonchev, Danail.  |0 http://id.loc.gov/authorities/names/n82114873  |1 http://isni.org/isni/0000000122818522. 
776 0 8 |i Print version:  |t Statistical modelling of molecular descriptors in QSAR/QSPR.  |d Weinheim : Wiley-VCH ; [Chichester : John Wiley, distributor], ©2012  |z 9783527324347  |w (OCoLC)768072877. 
830 0 |a Quantitative and network biology ;  |v v. 2.  |0 http://id.loc.gov/authorities/names/no2011127532. 
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