Presentation held at:
7th International Conference on Chemical Structures
June 2005, Noordwijkerhout, The Netherlands
Systems which purport to carry out the protein structure based de novo design of
ligands have now been available for over a decade.
The extent to which this goal is achieved varies widely, and there are still many problems waiting
to be solved in this area. The presentation will review some of these problems and discuss some of the solutions
which have been developed in our laboratory. Areas covered will include: a) conformational sampling in structure
generation b) methods for optimisation of existing ligands by automatic structure modification taking into account
availability of starting materials c) navigation of answer sets using structural complexity analysis.