blank LMU M;uuml;nchen Fakultät Chemie und Pharmazie
print

Sprachumschaltung
  •  
Navigationspfad


Inhaltsbereich

Links

"Vernetztes Studium - Chemie (VS-C)" 

A project funded by the German Federal Minister of Education and Research (BMBF) including teaching material on Chemoinformatics.

More  >


A collection of interesting links to Chemoinformatics and related topics (including all links mentioned in the Textbook).

 

2. Representation of Chemical Compounds

Available Software

3. Representation of Chemical Reactions

4. The Data

5. Databases/Datasources

Available Software

6. Structure Search Methods

Available Software

  • DayCartTM is a software cartridge which offers a range of operation on an Oracle database, such as complete structure, similarity, and substructure search. The software can be obtained from Daylight Chemical Information Systems, Inc. (Mission Viejo CA); URL: http://www.daylight.com
  • CACTVS is a chemical information system which provides 2D and 3D complete structure, substructure, and similarity search on plane files of structures. The software can be obtained from Molecular Networks GmbH (Erlangen, Germany); URL: http://www.mol-net.de
  • C@ROL is a web-based warehouse with possibilities for full structure, substructure, and similarity search. The software can be obtained from Molecular Networks GmbH (Erlangen, Germany); URL: http://www.mol-net.de
  • CORINA and CONCORD are 3D-builder programs which can be obtained from Molecular Networks GmbH (Erlangen, Germany) URL; URL: http://www.mol-net.de - and from Tripos, Inc., St. Louis, MO, USA; URL: http://www.tripos.com

7. Calculation of Physical and Chemical Data

Available Software

  • TINKER
    A molecular modeling and simulation package with various implemented force field parameterizations. Free of charge for academic use. Available for different platforms.
    http://dasher.wustl.edu/tinker
  • gOpenMol
    Visualization and analysis of structure and dynamics simulation results. Free of charge for academic use. Available for different platforms. Imports TINKER results and accepts various file formats.
    http://www.csc.fi/gopenmol/
  • DYNAMO
    A Fortran90 library for the simulation of molecular systems using molecular mechanics (MM) and hybrid quantum mechanics (QM)/MM potential energy functions
    http://www.ibs.fr/ext/labos/LDM/projet6/
  • MOSCITO
    Molecular dynamics simulation package with various force field implementations, special support for AMBER. Parallel version and X11 trajectory viewer available.
    http://ganter.chemie.uni-dortmund.de/MOSCITO/

8. Calculation of Structure Descriptors

9. Methods for Data Analysis

Available Software

10. Applications

Available Software