LEADER 04656nam 2200793 450 001 9910824359903321 005 20230803195226.0 024 7 $a10.1515/9783110254075 035 $a(CKB)2670000000523355 035 $a(EBL)1130357 035 $a(SSID)ssj0001112639 035 $a(PQKBManifestationID)11632635 035 $a(PQKBTitleCode)TC0001112639 035 $a(PQKBWorkID)11162458 035 $a(PQKB)11178143 035 $a(MiAaPQ)EBC1130357 035 $a(DE-B1597)179220 035 $a(OCoLC)1013941049 035 $a(OCoLC)864831246 035 $a(DE-B1597)9783110254075 035 $a(Au-PeEL)EBL1130357 035 $a(CaPaEBR)ebr10838341 035 $a(CaONFJC)MIL574240 035 $a(OCoLC)865012006 035 $a(EXLCZ)992670000000523355 100 $a20130625h20142014 uy| 0 101 0 $aeng 135 $aurnn#---|u||u 181 $ctxt 182 $cc 183 $acr 200 10$aMathematical chemistry and chemoinformatics $estructure generation, elucidation, and quantitative structure-property relationships /$fAdalbert Kerber [and four others] 210 1$aBerlin :$cWalter de Gruyter GmbH & Co., KG,$d[2014] 210 4$dİ2014 215 $a1 online resource (521 p.) 300 $aDescription based upon print version of record. 311 0 $a3-11-025407-7 311 0 $a3-11-030007-9 320 $aIncludes bibliographical references and index. 327 $tFront matter --$tPreface --$tContents --$tList of figures --$tList of figures --$tList of symbols --$tIntroduction and outline --$t1. Basics of graphs and molecular graphs --$t2. Advanced properties of molecular graphs --$t3. Chirality --$t4. Stereoisomers --$t5. Molecular structure generation --$t6. Supervised statistical learning --$t7. Quantitative structure-property relationships --$t8. Molecular structure elucidation --$t9. Case studies of CASE --$tA. Lists of molecular descriptors --$tB. Substructures for MS classifiers --$tC. Molecular formulas by mass and ion type --$tD. Isomers by mass and molecular formula --$tBibliography --$tIndex 330 $aMore than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics. 606 $aCheminformatics 606 $aChemistry$xMathematics 610 $aChemoinformatics. 610 $aCombinatorial Chemistry. 610 $aMass Spectra Classification. 610 $aMass Spectrometry. 610 $aMathematical Chemistry. 610 $aMolecular Descriptor. 610 $aMolecular Graph. 610 $aMolecular Structure Elucidation. 610 $aMolecular Structure Generation. 610 $aQuantitative Structure-Property Relationship. 615 0$aCheminformatics. 615 0$aChemistry$xMathematics. 676 $a542/.85 686 $aVE 5300$qhdub$2rvk 700 $aKerber$b Adalbert$042122 702 $aLaue$b Reinhard 702 $aMeringer$b Markus 702 $aRücker$b Christoph 702 $aSchymanski$b Emma 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910824359903321 996 $aMathematical chemistry and chemoinformatics$93969662 997 $aUNINA