03335nam 2200697Ia 450 991097531120332120200520144314.01-04-020743-X0-429-14091-61-4200-8299-X10.1201/9781420082999 (CKB)2670000000034962(EBL)555698(OCoLC)671648500(SSID)ssj0000419163(PQKBManifestationID)11301698(PQKBTitleCode)TC0000419163(PQKBWorkID)10382613(PQKB)11101683(Au-PeEL)EBL555698(CaPaEBR)ebr10400626(CaONFJC)MIL692819(OCoLC)226357322(FINmELB)ELB156216(MiAaPQ)EBC555698(EXLCZ)99267000000003496220100301d2010 uy 0engur|n|---|||||txtccrHandbook of chemoinformatics algorithms /editors, Jean-Loup Faulon, Andreas Bender1st ed.Boca Raton Chapman & Hall/CRC20101 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 theoryCheminformaticsAlgorithms.Graph theory.542/.85Faulon Jean-Loup1828993Bender Andreas1976-887731MiAaPQMiAaPQMiAaPQBOOK9910975311203321Handbook of chemoinformatics algorithms4398143UNINA