- WODCA is a computer program for the interactive planning of
organic syntheses. It has been developed during the last ten years
and further development is currently in progress. The target user
group of WODCA are organic chemists in research and development
working on synthesis problems.
- The objective of WODCA is to assist the organic chemist in each
step of the synthesis planning process. WODCA provides a series of
methods and tools for chemical applications, in particular, for the
planning of organic syntheses in a retrosynthetic approach. Built-in
catalogs of fine chemicals like those from Acros
Organics or Fluka Chemical Company provide suitable starting materials for a
synthesis target. The connection between the target compound and
available starting materials is achieved by similarity
searches or substructure
searches. Presently, WODCA contains forty different criteria
for molecular similarity, similarities specifically defined for the
purposes of synthesis planning.
Another important method for synthesis planning is the ability to
search for strategic bonds
to dissect a target molecule into potential synthesis precursors.
Strategic bonds are defined either automatically by the program or
manually by the chemist. The algorithm for the perception of
strategic bonds is based on physicochemical effects on atoms and
bonds, which are calculated by published empirical methods
incorporated in WODCA. Structural criteria of each bond within the
query molecule are also taken into account. Disconnection of a
strategic bond is followed by saturation of open valences with
additional atoms or groups in order to convert synthons into
suitable synthesis precursors.
Usually, both methods - similarity searches and evaluation
of strategic bonds - are used in an active interplay: if a
similarity search does not directly provide a good solution,
a search for strategic bonds will be initiated. This will be
followed by similarity searches with the precursor molecules,
then again, search for strategic bonds in these synthesis
precursors, etc. until a promising synthesis has been developed.
The latest release of WODCA contains new features like protecting
functional groups (PG) and functional group interconversion (FGI).
Thus, the chemist is able to control the way how WODCA proposes
synthesis precursors for a target compound.
All methods and tools within the WODCA system are combined under an
easy to use graphical user interface. WODCA
supports modern features of computer interfaces like mouse control,
window technique and data transfer between all windows. The
distribution of WODCA contains the complete set of the external
programs from the CACTVS
system incorporated into the graphical user interface of WODCA.
Thus, the main window of WODCA works as a control center for all
external tools and windows (Figure 1).
Figure 1: Interaction between the WODCA main
program and the external tools from the CACTVS system
- The WODCA main program is started after entering the name of a
start script in a UNIX shell. The name of the start script depends
on the installation type of WODCA. If you use WODCA from the
distribution package, then you have to start it with wodca.sh.
If you want to use WODCA in the research group of Prof. J. Gasteiger
you have to start it by just typing wodca.
- Last change: 2000-06-20