The present invention relates to a computer-assisted method of a designing
of a PARP inhibitor comprising: a) determining an interaction between a
candidate PARP protein and a known PARP inhibitor by evaluating a binding
of the PARP protein to the known PARP inhibitor; b) based on the
interaction, designing a candidate PARP inhibitor; c) determining an
interaction between the PARP protein and the candidate PARP inhibitor by
evaluating a binding of the PARP protein to the candidate PARP inhibitor;
and d) concluding that the candidate PARP inhibitor inhibits the PARP
protein wherein the conclusion is based on the interaction of step c).
The invention also provides methods for treatment of diseases with the
candidate PARP inhibitors.