CAJ | 학술논문

酸碱离解常数（pKa）在理解受体与药物反应和药物如何选择辅料上起着重要的作用。因此,在药物前期的开发中,能有效地预测pKa值可很好地降低开发成本,降低资源消耗。本文通过运用定量构效关系的方法（QSAR）对脂肪醇的数据库展开研究,以进行pKa值的预测。一共选用了253种各类描述符,包含原子键的性质的描述符48个,分子整体描述符205个,其中重点描述符为原子键的性质类描述符。采取多元线性回归的方法对数据进行研究。该预测模型能取得较好的效果,可以应用于药物的前期开发中。
산감리해상수（pKa）재리해수체여약물반응화약물여하선택보료상기착중요적작용。인차,재약물전기적개발중,능유효지예측pKa치가흔호지강저개발성본,강저자원소모。본문통과운용정량구효관계적방법（QSAR）대지방순적수거고전개연구,이진행pKa치적예측。일공선용료253충각류묘술부,포함원자건적성질적묘술부48개,분자정체묘술부205개,기중중점묘술부위원자건적성질류묘술부。채취다원선성회귀적방법대수거진행연구。해예측모형능취득교호적효과,가이응용우약물적전기개발중。
The acid-base dissociation constants（pKa） plays an important role in understanding reaction with receptor amd drug,selection of drug excipient.So in the early development of the drug,effective prediction of pKa value can reduce development costs,consumption of resources.The pKa value of aliphatic alcohols was predicted using the method of quantitative structure activity relationship（QSAR）.It chooses the 253 descriptors, including 48 properties descriptor of the atom bond,205 molecular overall descriptor,and key descriptors were descriptor of properties of the atom bond.The date was analyzed by multiple linear regression method in this paper. The prediction model could achieve good results when used to the early development of drugs.