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我们尝试利用遗传算法来构造虚拟受体模型，并利用虚拟受体模型与配体分子的相互作用能对已知分子的生物活性数据进行回归来预测未知分子的生物活性。对ＡＬＳ酶抑制剂体系的计算表明，此方法能给出ＡＬＳ酶抑制剂的合理的预报值。
We try to construct the virtual receptor model by genetic algorithm and use the interaction between the virtual receptor model and the ligand molecule to predict the biological activity of the unknown molecule by regressing the biological activity data of the known molecule. Calculations of the ALS enzyme inhibitor system show that this method gives reasonable predictions of ALS enzyme inhibitors.