Abstract: We used genetic algorithm to construct pseudoreceptor site models and made use of the high correlation between interaction energy, which was between the models and the ligands, and bioactivity data of known molecules to predict the bioactivity of unknown molecules. For the system of ALS enzyme inhibitor, this emthod can give reasonable predictions of the bioactivity of ALS enzyme inhibitor.

Key words: Genetic algorithm, QSAR, Pseudoreceptor model, ALS enzyme