Chemoinformatics: Basic Concepts and MethodsThomas Engel, Johann Gasteiger John Wiley & Sons, 17/12/2018 - 608 من الصفحات This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field. |
المحتوى
Principles of Molecular Representations | 9 |
Computer Processing of Chemical Structure | 43 |
Representation of Chemical Reactions | 121 |
The Data | 155 |
Databases and Data Sources in Chemistry | 185 |
Searching Chemical Structures | 231 |
Computational Chemistry | 267 |
Modeling and Prediction of Properties QSPRQSAR | 345 |
Data Analysis and Data Handling QSPRQSAR | 397 |
QSARQSPR Revisited | 465 |
Bioinformatics | 497 |
Future Directions | 525 |
Answers Section | 531 |
| 555 | |
طبعات أخرى - عرض جميع المقتطفات
عبارات ومصطلحات مألوفة
3D structure accessed February 2018 algorithm alignment analysis Applications Volume approach atoms Bioinformatics biological bond calculated CAS Registry Chapter charge Chem chemical information chemical reactions chemical structures chemistry chemoinformatics chemometrics chemotypes chirality classification coefficients compounds Comput Computational Chemistry conformations contains coordinates correlation dataset defined described developed distance drug electron electronegativity energy example experimental Figure file formats fingerprints force field function Gasteiger graph hash codes hydrogen InChI input interactions ligands linear mapping matrix methods molecular descriptors molecular dynamics molecular structure molecular surface molecule molecule editors Molfile multivariate neural networks neurons nonbonded interactions objects obtained optimization orbital parameters patent pharmacophore polarizability potential prediction properties protein QSAR models QSPR quantum mechanical query Reaxys representation represented ring SciFinder Section sequence similarity search simulation spectra stereocenter stereochemistry structure descriptors substructure searching tautomeric test set tion topological torsion types values variables vector Wiley-VCH Verlag