Buch, Englisch, 295 Seiten, Previously published in hardcover, Format (B × H): 155 mm x 235 mm, Gewicht: 470 g
Buch, Englisch, 295 Seiten, Previously published in hardcover, Format (B × H): 155 mm x 235 mm, Gewicht: 470 g
ISBN: 978-90-481-7250-4
Verlag: Springer Netherlands
Chemoinformatics is the use of information technology in the acquisition, analysis and management of data and information relating to chemical compounds and their properties. The purpose of this book is to provide computational scientists, medicinal chemists and biologists with complete practical information and underlying theory relating to modern Chemoinformatics and related drug discovery informatics technologies. This is an essential handbook for determining the right Chemoinformatics method or technology to use.
Zielgruppe
Research
Autoren/Hrsg.
Fachgebiete
- Medizin | Veterinärmedizin Medizin | Public Health | Pharmazie | Zahnmedizin Vorklinische Medizin: Grundlagenfächer Physik, Chemie, Biologie für Mediziner
- Naturwissenschaften Biowissenschaften Biowissenschaften
- Naturwissenschaften Biowissenschaften Angewandte Biologie Bioinformatik
- Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
- Naturwissenschaften Chemie Organische Chemie
- Mathematik | Informatik EDV | Informatik Angewandte Informatik Bioinformatik
- Mathematik | Informatik EDV | Informatik Informatik
- Medizin | Veterinärmedizin Medizin | Public Health | Pharmazie | Zahnmedizin Klinische und Innere Medizin Immunologie
- Medizin | Veterinärmedizin Medizin | Public Health | Pharmazie | Zahnmedizin Vorklinische Medizin: Grundlagenfächer Molekulare Medizin, Zellbiologie
Weitere Infos & Material
Theory section: Chemoinformatics theory. Chemoinformatics – what is it? Chemo- versus bio-informatics. Scientific origins. Fundamental concepts. Molecular descriptors and chemical spaces. Chemical spaces and molecular similarity.- Molecular similarity, dissimilarity, and diversity. Modification and simplification of chemical spaces. Compound classification and selection. Cluster analysis. Partitioning. Support vector machines. Similarity searching. Structural queries and graphs. Pharmacophores. Fingerprints. Machine learning methods. Genetic algorithms. Neural networks. Library design. Diverse libraries. Diversity estimation. Multi-objective design. Focused libraries. Quantitative structure-activity relationship analysis. Model building. Model evaluation. 3D-QSAR.- 4D-QSAR. Probabilistic methods. Virtual screening and compound filtering. Biologically active compounds. Virtual and high-throughput screening. Filter functions. From theory to practice. Database design. Compound selection for medicinal chemistry. Computational hit identification.- Practice and products sections: Accelrys. ACD Labs. Barnard Chemical Information Ltd. BioByte. CambridgeSoft. CAS/Scifinder. ChemAxon. Chemical Computing Group Inc. ChemInnovation Software, Inc. ChemNavigator. Chimera-Dock from UCSF. Collaborative Drug Discovery. Daylight. Eidogen-Sertanty (previously Libraria). Fujitsu Biosciences Group (previously Cache). Genego. GVK-Bio. Hypercube. IDBS. Infochem. Jubilant. Leadscope. MDL. Milano Chemometrics and QSAR Research Group. Molecular Discovery. Molecular Networks. Open Eye Scientific Software. Planaria-Software. PubChem. PyMol. RasMol and Protein Explore. Schrödinger, LLC. Scinova Technologies. Scitegic. Simulation Plus, Inc. Spotfire.-Summit PK. Symyx. TimTec. Tripos.
