Lecture of Prof. J. Gasteiger

WODCA - A Tool for Designing
the Synthesis of Combinatorial Libraries


Chemical Reactions - Problems and Solutions

Tools for Handling Chemical Reactions

Disconnection Approach

Synthesis Design

Synthesis Design

Synthesis Design


Demands on a Synthesis Planning Program

Synthesis Design

Tools in WODCA

WODCA System

Synthesis Design Tools in WODCA

Searching for Similar Structures

Maximum Oxidation State

Similarity of Structures

Storing Starting Materials

Similarity Search

Synthesis Plan

Similarity Search

Some Criteria for Similarity Searches

Strategic Bonds

Calculation of Chemical Effects


A Simple Target Molecule

Synthesis Plan Developed by a Chemist

Application of WODCA to a Simple Target

Fast Calculation of Physicochemical Effects

Rating of Strategic Bond Disconnection

Dissection of the Carbon Skeleton

Synthesis Plan Using Precursors Found with WODCA

Slide 33

Slide 34

Synthesis Design

Structure Search for the Right-Hand 5-Ring

Evaluation of Matching

Synthesis by Paquette


Strategic Bonds

Slide 41

First Strategy

Slide 43

Slide 44

Slide 45

Slide 46

Slide 47

Planning of a Combinatorial Library

Synthesis Planning of a Combinatorial Library
of 4-thiazolidinone compounds

Evaluation of Strategic Bonds
C-Het Strategy

Synthesis Strategy

Options in Substructure Searches

Options in Substructure Searches

Substructure Searches

Substructure Search

Substructure Search

Substructure Search

Graphical User Interface: Similarity Searches

Working with WODCA

Graphical User Interface: Substructure Search


Further Information

WODCA Home Page