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OS: Linux

License: Registration

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.