Computer-Aided Molecular Synthesis

Project Description

Director
Edward Blurock.

Goals
Algorithms for the problem of synthesizing chemical molecules from information on initial molecules and chemical reactions are investigated. Several mathematical subproblems have to be solved. The algorithms are embedded into a new software system for molecular synthesis. As a subproblem, the automated classification of reactions is studied. Some advanced techniques for hierarchical construction of expert systems have been developed.

Project Lead

Project Duration

01/06/1986 - 30/06/1991

Publications

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