Definition of Drug-Likeness for Compound Affinity

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• 作者：Yoshifumi Fukunishi ; Haruki Nakamura
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2011
• 出版时间：May 23, 2011
• 年：2011
• 卷：51
• 期：5
• 页码：1012-1016
• 全文大小：736K
• 年卷期：v.51,no.5(May 23, 2011)
• ISSN：1549-960X

文摘

We proposed a new definition of drug-likeness based on protein鈥揷ompound docking simulation. Active and decoy compounds of 40 target proteins were investigated. These compounds were docked to protein sets consisting of 53鈥?60 proteins. The protein sets did not include the target proteins. The average value and deviation of docking scores against the multiple proteins were calculated for each compound. Our study revealed that the docking scores of active compounds are more widely distributed than those of decoy compounds. Thus, the deviation of docking scores with multiple proteins should be a measure of drug-likeness for compound affinity.