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首页> 外文期刊>Journal of King Saud University >Activity and toxicity modelling of some NCI selected compounds against leukemia P388ADR cell line using genetic algorithm-multiple linear regressions
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Activity and toxicity modelling of some NCI selected compounds against leukemia P388ADR cell line using genetic algorithm-multiple linear regressions

机译：NCI选择的某些化合物对白血病P388ADR细胞系的活性和毒性建模，采用遗传算法-多元线性回归

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Cancer-causing nature is one of the toxicological endpoints bringing about the most elevated concern. Likewise, the standard bioassays in rodents used to survey the cancer-mitigating capability of chemicals and medications are expensive and require the sacrifice of animals. Thus, we have endeavored the development of a worldwide QSAR model utilizing an information set of 85 compounds, including drugs for their anti-leukemia potential. Considering expansive number of information focuses with different structural elements utilized for model development (ntraining?=?68) and model validation (ntest?=?17), the model developed in this study has an encouraging statistical quality (leave-one-out Q2?=?0.833, R2pred?=?0.716) for pLC50 and (leave-one-out Q2?=?0.744, R2pred?=?0.614) for pGI50. Our developed model suggests that the absence of methanal fragments, low dipole moment and presence of some 2D autocorrelated molecular descriptors reduces the carcinogenicity. Branching, size and shape are found to be crucial factors for drug-mitigating carcinogenicity.
机译：致癌性是引起人们最高度关注的毒理学终点之一。同样，用于测量化学物质和药物缓解癌症能力的啮齿动物中的标准生物测定方法很昂贵，并且需要牺牲动物。因此，我们努力利用包含85种化合物的信息集开发全球QSAR模型，其中包括具有抗白血病潜力的药物。考虑到用于模型开发（ntrain？=？68）和模型验证（ntest？=？17）的具有不同结构要素的大量信息焦点，本研究开发的模型具有令人鼓舞的统计质量（第二个留一法）对于pLC50，α＝α＝ 0.833，R2predα＝α＝ 0.716;对于pGI50，（留一式Q2α＝α0.744，R2predα＝α＝ 0.614）。我们开发的模型表明，没有甲烷片段，低偶极矩和某些2D自相关分子描述符的存在会降低致癌性。发现分支，大小和形状是缓解药物致癌性的关键因素。

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