03253oam 2200661I 450 991045906270332120200520144314.00-429-14091-61-4200-8299-X10.1201/9781420082999 (CKB)2670000000034962(EBL)555698(OCoLC)671648500(SSID)ssj0000419163(PQKBManifestationID)11301698(PQKBTitleCode)TC0000419163(PQKBWorkID)10382613(PQKB)11101683(MiAaPQ)EBC555698(Au-PeEL)EBL555698(CaPaEBR)ebr10400626(CaONFJC)MIL692819(EXLCZ)99267000000003496220180331d2010 uy 0engur|n|---|||||txtccrHandbook of chemoinformatics algorithms /editors, Jean-Loup Faulon, Andreas BenderBoca Raton :Chapman & Hall/CRC,2010.1 online resource (454 p.)Chapman & Hall/CRC mathematical and computational biology seriesDescription based upon print version of record.1-322-61537-3 1-4200-8292-2 Includes bibliographical references and index.Front 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 SamplingChapter 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 CoverDescribing 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.Chapman and Hall/CRC mathematical & computational biology series.CheminformaticsHandbooks, manuals, etcAlgorithmsGraph theoryElectronic books.CheminformaticsAlgorithms.Graph theory.542/.85Faulon Jean-Loup948169Bender Andreas1976-887731MiAaPQMiAaPQMiAaPQBOOK9910459062703321Handbook of chemoinformatics algorithms2143154UNINA