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101 0 $aeng
135   $aur|n|---|||||
181   $ctxt
182   $cc
183   $acr
200 00$aHandbook of chemoinformatics algorithms /$feditors, Jean-Loup Faulon, Andreas Bender
205   $a1st ed.
210   $aBoca Raton $cChapman & Hall/CRC$d2010
215   $a1 online resource (454 p.)
225 1 $aChapman & Hall/CRC mathematical and computational biology series
300   $aDescription based upon print version of record.
311 08$a1-322-61537-3 
311 08$a1-4200-8292-2 
320   $aIncludes bibliographical references and index.
327   $aFront Cover; Contents; Preface; Acknowledgments; Contributors; Chapter 1: Representing Two-Dimensional (2D) Chemical Structureswith Molecular Graphs; Chapter 2: Algorithms to Store and Retrieve Two-Dimensional (2D) Chemical Structures; 3 Three-Dimensional (3D) MolecularRepresentations; Chapter 4: Molecular Descriptors; 5 Ligand- andStructure-Based VirtualScreening; Chapter 6: Predictive Quantitative Structure-Activity Relationships Modeling; Chapter 7: Predictive Quantitative Structure-Activity Relationships Modeling; Chapter 8: Structure Enumeration and Sampling
327   $aChapter 9: Computer-Aided Molecular DesignChapter 10: Computer-Aided Molecular Design; Chapter 11: Reaction Network Generation; Chapter 12: Open Source Chemoinformatics Software and DatabaseTechnologies; Chapter 13: Sequence Alignment Algorithms; Chapter 14: Machine Learning-Based Bioinformatics Algorithms; Chapter 15: Using Systems Biology Techniques to Determine Metabolic Fluxes and Metabolite Pool Sizes; Index; Back Cover
330   $aDescribing the characteristics and limitations of key algorithms, this book covers various aspects of chemoinformatics, including structure representation, molecular descriptors, similarity search, virtual screening, and structure-property model generation and validation.
410  0$aChapman and Hall/CRC mathematical & computational biology series.
606   $aCheminformatics$vHandbooks, manuals, etc
606   $aAlgorithms
606   $aGraph theory
615  0$aCheminformatics
615  0$aAlgorithms.
615  0$aGraph theory.
676   $a542/.85
701   $aFaulon$b Jean-Loup$01828993
701   $aBender$b Andreas$f1976-$0887731
801  0$bMiAaPQ
801  1$bMiAaPQ
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906   $aBOOK
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996   $aHandbook of chemoinformatics algorithms$94398143
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