Statistical modelling of molecular descriptors in QSAR/QSPR. (2012)

• Record Type: Book
• Further Information: Note: Edited by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev.
• Other Names: Dehmer, Matthias, 1968-; Varmuza, Kurt, 1942-; Bonchev, Danail
• 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 Bogel); 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)
• Publisher Details: Place of publication not identified : Wiley-Blackwell
• Publication Date: 2012
• Extent: 1 online resource (456 pages)
• Subjects: 572.80285; Bioinformatics; Molecules -- Models -- Computer simulation
• Languages: English
• ISBNs: 9783527645015
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.