05616nam 2200709Ia 450 991013095750332120230801232604.03-527-64501-21-283-59696-297866139094113-527-64502-03-527-64512-8(CKB)3460000000080887(EBL)1021397(OCoLC)818862492(SSID)ssj0000700878(PQKBManifestationID)11427608(PQKBTitleCode)TC0000700878(PQKBWorkID)10672676(PQKB)10806093(MiAaPQ)EBC1021397(Au-PeEL)EBL1021397(CaPaEBR)ebr10598733(CaONFJC)MIL390941(EXLCZ)99346000000008088720111205d2012 uy 0engur|n|---|||||txtccrStatistical modelling of molecular descriptors in QSAR/QSPR[electronic resource] /edited by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev2nd ed.Weinheim Wiley-VCH ;[Chichester John Wiley, distributor]c20121 online resource (458 p.)Quantitative and network biology ;v. 2Description based upon print version of record.3-527-32434-8 Includes bibliographical references and index.Statistical Modelling of Molecular Descriptors in QSAR/QSPR; Contents; Preface; List of Contributors; 1 Current Modeling Methods Used in QSAR/QSPR; 1.1 Introduction; 1.2 Modeling Methods; 1.2.1 Methods for Regression Problems; 1.2.1.1 Multiple Linear Regression; 1.2.1.2 Partial Least Squares; 1.2.1.3 Feedforward Backpropagation Neural Network; 1.2.1.4 General Regression Neural Network; 1.2.1.5 Gaussian Processes; 1.2.2 Methods for Classification Problems; 1.2.2.1 Logistic Regression; 1.2.2.2 Linear Discriminant Analysis; 1.2.2.3 Decision Tree and Random Forest; 1.2.2.4 k-Nearest Neighbor1.2.2.5 Probabilistic Neural Network1.2.2.6 Support Vector Machine; 1.3 Software for QSAR Development; 1.3.1 Structure Drawing or File Conversion; 1.3.2 3D Structure Generation; 1.3.3 Descriptor Calculation; 1.3.4 Modeling; 1.3.5 General purpose; 1.4 Conclusion; References; 2 Developing Best Practices for Descriptor-Based Property Prediction: Appropriate Matching of Datasets, Descriptors, Methods, and Expectations; 2.1 Introduction; 2.1.1 Posing the Question; 2.1.2 Validating the Models; 2.1.3 Interpreting the Models; 2.2 Leveraging Experimental Data and Understanding their Limitations2.3 Descriptors: The Lexicon of QSARs2.3.1 Classical QSAR Descriptors and Uses; 2.3.2 Experimentally Derived Descriptors; 2.3.2.1 Biodescriptors; 2.3.2.2 Descriptors from Spectroscopy/Spectrometry and Microscopy; 2.3.3 0D, 1D and 2D Computational Descriptors; 2.3.4 3D Descriptors and Beyond; 2.3.5 Local Molecular Surface Property Descriptors; 2.3.6 Quantum Chemical Descriptors; 2.4 Machine Learning Methods: The Grammar of QSARs; 2.4.1 Principal Component Analysis; 2.4.2 Factor Analysis2.4.3 Multidimensional Scaling, Stochastic Proximity Embedding, and Other Nonlinear Dimensionality Reduction Methods2.4.4 Clustering; 2.4.5 Partial Least Squares (PLS); 2.4.6 k-Nearest Neighbors (kNN); 2.4.7 Neural Networks; 2.4.8 Ensemble Models; 2.4.9 Decision Trees and Random Forests; 2.4.10 Kernel Methods; 2.4.11 Ranking Methods; 2.5 Defining Modeling Strategies: Putting It All Together; 2.6 Conclusions; References; 3 Mold2 Molecular Descriptors for QSAR; 3.1 Background; 3.1.1 History of QSAR; 3.1.2 Introduction to QSAR; 3.1.3 Molecular Descriptors: Bridge for QSAR3.1.3.1 Molecular Descriptors3.1.3.2 Role of Molecular Descriptors; 3.1.3.3 Types of Molecular Descriptors; 3.1.3.4 Calculation of Molecular Descriptors (Software Packages); 3.2 Mold2 Molecular Descriptors; 3.2.1 Description of Mold2 Descriptors; 3.2.1.1 Topological Descriptors; 3.2.1.2 Constitutional Descriptors; 3.2.1.3 Information Content-based Descriptors; 3.2.2 Calculation of Mold2 Descriptors; 3.2.3 Evaluation of Mold2 Descriptors; 3.2.3.1 Information Content by Shannon Entropy Analysis; 3.2.3.2 Correlations between Descriptors; 3.3 QSAR Using Mold2 Descriptors3.3.1 Classification Models based on Mold2 DescriptorsThis 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 thQuantitative and Network Biology (VCH)BioinformaticsMoleculesModelsComputer simulationBioinformatics.MoleculesModelsComputer simulation.572.80285Dehmer Matthias1968-860612Varmuza Kurt1942-928418Bonchev Danail20960MiAaPQMiAaPQMiAaPQBOOK9910130957503321Statistical modelling of molecular descriptors in QSAR2086752UNINA03935nam 22007935 450 991048397060332120250606234350.09783319571867331957186910.1007/978-3-319-57186-7(CKB)4340000000060676(DE-He213)978-3-319-57186-7(MiAaPQ)EBC5576666(PPN)201471159(EXLCZ)99434000000006067620170412d2017 u| 0engurnn#008mamaatxtrdacontentcrdamediacrrdacarrierGreen, Pervasive, and Cloud Computing 12th International Conference, GPC 2017, Cetara, Italy, May 11-14, 2017, Proceedings /edited by Man Ho Allen Au, Arcangelo Castiglione, Kim-Kwang Raymond Choo, Francesco Palmieri, Kuan-Ching Li1st ed. 2017.Cham :Springer International Publishing :Imprint: Springer,2017.1 online resource (XX, 815 p. 268 illus.)Theoretical Computer Science and General Issues,2512-2029 ;10232Includes index.9783319571850 3319571850 Cryptography, security and biometric techniques -- Advances network services, algorithms and optimization -- Mobile and pervasive computing -- Cybersecurity -- Parallel and distributed computing -- Ontologies and smart applications -- Healthcare support systems.This book constitutes the proceedings of the 12th International Conference on Green, Pervasive, and Cloud Computing, GPC 2017, held in Cetara, Italy, in May 2017 and the following colocated workshops: First International Workshop on Digital Knowledge Ecosystems 2017; and First Workshop on Cloud Security Modeling, Monitoring and Management, CS3M 2017. The 58 full papers included in this volume were carefully reviewed and selected from 169 initial submissions. They deal with cryptography, security and biometric techniques; advances network services, algorithms and optimization; mobile and pervasive computing; cybersecurity; parallel and distributed computing; ontologies and smart applications; and healthcare support systems.Theoretical Computer Science and General Issues,2512-2029 ;10232Computer networksApplication softwareSoftware engineeringInformation storage and retrieval systemsAlgorithmsArtificial intelligenceComputer Communication NetworksComputer and Information Systems ApplicationsSoftware EngineeringInformation Storage and RetrievalAlgorithmsArtificial IntelligenceComputer networks.Application software.Software engineering.Information storage and retrieval systems.Algorithms.Artificial intelligence.Computer Communication Networks.Computer and Information Systems Applications.Software Engineering.Information Storage and Retrieval.Algorithms.Artificial Intelligence.004.6782Au Man-Hoedthttp://id.loc.gov/vocabulary/relators/edtCastiglione Arcangeloedthttp://id.loc.gov/vocabulary/relators/edtChoo Kim-Kwang Raymondedthttp://id.loc.gov/vocabulary/relators/edtPalmieri Francescoedthttp://id.loc.gov/vocabulary/relators/edtLi Kuan-Chingedthttp://id.loc.gov/vocabulary/relators/edtMiAaPQMiAaPQMiAaPQBOOK9910483970603321Green, pervasive, and cloud computing2068893UNINA01166nam2 22002891i 450 UON0007112120231205102351.33520020107d1987 |0itac50 baaraLB|||| |||||ˆal-‰Hubb Umar Rida KahhalahTab. 3BayrutMu'assasat al-risalah1987297 p.24 cm001UON000680132001 Silsilat al-buhut al-igtima iyyah Umar Rida Kahhalah210 BayrutMu'assasat al-risalah1977-1989215 14 v.24 cm5AmoreConcezione islamicaUONC020920FILBBairūtUONL000162297.5Teologia morale islamica21KAHHALAUmar RidaUONV043616634583Mu'assasat al-risalaUONV256851650ITSOL20260220RICASIBA - SISTEMA BIBLIOTECARIO DI ATENEO E ARCHIVIO STORICOUONSIUON00071121SIBA - SISTEMA BIBLIOTECARIO DI ATENEO E ARCHIVIO STORICOSI XIII 020/5 SI AA 13296 5 020/5 Hubb1208082UNIOR