Applied Chemoinformatics: Achievements and Future Opportunities

ISBN-13: 9783527342013 / Angielski / Miękka / 2018 / 648 str.

Thomas Engel; Johann Gasteiger

Opis

Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and application-oriented approach to the topic, providing up-to-date and focused information on the range of applications in this exciting field.

Spis treści

1 INTRODUCTION
2 PREDICTION OF PHYSIOCHEMICAL PROPERTIES
2.1 Empirical Methods – Additivity schemes
3 STRUCTURE SPECTRA CORRELATIONS
4 CHEMICAL REACTIONS AND SYNTHESIS DESIGN
4.1 Biochemical Pathways
4.2 Synthetic accessibility
5 DRUG DESIGN/DISCOVERY
5.1 Bioinformatics
5.2 Structure/Fragment–based Virtual Screening (docking)
5.3 Ligand–based Screening
5.4 Pharmacophore perception
5.5 Prediction and Analysis of Active Sites
5.6 Metabolism Prediction
5.7 Chemoinformatics of Natural Products
5.8 ADME
5.9 CombiChem (Library Design)
6 CHEMOTYPES AND TOXPRINT
7 TOXICITY MODELLING AND RISK ASSESMENT (Safety/Risk assessment)
8 ANALYTICAL CHEMISTRY
9 MATERIAL SCIENE
10 FURTHER DIRECTIONS

O autorze

Thomas Engel has specialized during the last ten years in the field of scientific computing especially in cheminformatics and bioinformatics. He joined the research group of Johann Gasteiger at the University of Erlangen–Nürnberg and the CCG software company where he obtained his knowledge in this fields. Since 2001 he is lecturer at various universities trying to promote and to establish courses in scientific computing.
Thomas Engel received his academic degrees at the University of Würzburg and is now localised at the Ludwig–Maximilians–University in Munich.
He is also a member (of the boards) of the Chemistry–Information–Computer section (CIC) of the GDCh, the Bioinformatics section of the DECHEMA and the Molecular Graphics and Modeling Society (German section). Furthermore Thomas Engel is editor at Roempp–Online and at the GDCh "Nachrichten aus der Chemie".

Johann Gasteiger obtained his academic degrees at the University of Munich. He was a Postdoctoral fellow in the group of Prof. Andrew Streitwieser Jr. at University of California, Berkeley, USA. He completed his habilitation Technical University of Munich, followed by a professorship. Since 1994, he has been a professor at the University of Erlangen–Nürnberg, where he is the co–founder of "Computer–Chemie–Centrum". He has received numerous awards and is a member of several societies and editorial boards.