Tutorials in Chemoinformatics
-15%
portes grátis
Tutorials in Chemoinformatics
John Wiley and Sons Ltd
08/2017
482
Dura
Inglês
9781119137962
15 a 20 dias
Descrição não disponível.
List of Contributors Preface About the Companion Website 1. Chemical databases 1.1 Data curation 1.2 Relational chemical databases: creation, management and usage 1.3 Manipulations with Markush structures 1.4 Processing of SMILES, InChI and hashed fingerprints 2. Library design 3. Data analysis and visualization 3.1 Hierarchical clustering in R 3.2 Data visualization and analysis using Kohonen self-organizing maps 4. Obtaining and validation of QSAR/QSPR models 4.1. Descriptors generation using the CDK toolkit and web services 4.2 QSPR models on fragment descriptors 4.3 Cross-validation and the variable selection bias 4.4 Classification models 4.5 Regression models 4.6 Benchmarking machine-learning methods 4.7 Compound Classification Using the scikit-learn Library 5. Ensemble modeling 5.1 Bagging and Boosting of Classification Models 5.2 Bagging and Boosting of Regression Models 5.3 Instability of interpretable rules 5.4 Random Subspaces and Random Forest 5.5 Stacking 6. 3D Pharmacophore Modeling 7. The protein 3D-structures in virtual screening 8. Protein-ligand docking 9. Pharmacophorical profiling using shape analysis 10. Algorithmic Chemoinformatics 10.1 Similarity Searching using Data Fusion Techniques 10.2 Introduction to Chemoinformatics Toolkits 10.3 Canonical SMILES: The Canon algorithm 10.4 Substructure Searching: The Ullmann Algorithm
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List of Contributors Preface About the Companion Website 1. Chemical databases 1.1 Data curation 1.2 Relational chemical databases: creation, management and usage 1.3 Manipulations with Markush structures 1.4 Processing of SMILES, InChI and hashed fingerprints 2. Library design 3. Data analysis and visualization 3.1 Hierarchical clustering in R 3.2 Data visualization and analysis using Kohonen self-organizing maps 4. Obtaining and validation of QSAR/QSPR models 4.1. Descriptors generation using the CDK toolkit and web services 4.2 QSPR models on fragment descriptors 4.3 Cross-validation and the variable selection bias 4.4 Classification models 4.5 Regression models 4.6 Benchmarking machine-learning methods 4.7 Compound Classification Using the scikit-learn Library 5. Ensemble modeling 5.1 Bagging and Boosting of Classification Models 5.2 Bagging and Boosting of Regression Models 5.3 Instability of interpretable rules 5.4 Random Subspaces and Random Forest 5.5 Stacking 6. 3D Pharmacophore Modeling 7. The protein 3D-structures in virtual screening 8. Protein-ligand docking 9. Pharmacophorical profiling using shape analysis 10. Algorithmic Chemoinformatics 10.1 Similarity Searching using Data Fusion Techniques 10.2 Introduction to Chemoinformatics Toolkits 10.3 Canonical SMILES: The Canon algorithm 10.4 Substructure Searching: The Ullmann Algorithm
Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.
