In the United States, cancer is the second leading cause of death. Worldwide too, cancer is a major health problem. Hence, treatment of cancerous tumors remains a matter of very high concern. Apart from surgical treatment, the most commonly employed treatment is chemotherapy. But, due to long-term side effects such as organ damage and loss of teeth, doctors and patients are interested in treatments with reduced side effects. So far, a reasonably acceptable alternative to chemotherapy has not emerged. Recently, 9-anilinoacridines were evaluated as potential antitumor agents due to their enhanced tendency of DNA binding. For an initial evaluation of the drug performance, the association constant, K, is considered to be the key DNA drug binding property. In our work, to reduce experimental efforts and the associated chemical footprint, we develop a QSPR to model K. In our work, to model K, we utilized descriptors requiring representation of molecular structures in two dimensions or less. To establish a relationship between the descriptors and K, we have developed a correlation based adaptive LASSO algorithm (CorrLASSO). CorrLASSO, like LASSO (least absolute shrinkage and selection operator), incorporates feature selection as part of the learning procedure. Also, it is useful for dealing with high-dimensional data. As an improvement, CorrLASSO evaluates correlation between descriptors/features and the dependent property to generate a model with high performance metrics. In our work, R², Q² and MSE (mean square error) were utilized as performance metrics.

在美国，癌症是第二大死亡原因。在世界范围内，癌症也是一个主要的健康问题。因此，癌性肿瘤的治疗仍然是非常令人关注的问题。除手术治疗外，最常用的治疗方法是化疗。但是，由于长期的副作用，例如器官损伤和牙齿脱落，医生和患者对降低副作用的治疗很感兴趣。迄今为止，还没有出现化学疗法的合理可接受的替代方案。最近，由于9-苯胺基oa啶核苷具有增强的DNA结合趋势，因此被评估为潜在的抗肿瘤药物。对于药物性能的初步评估，关联常数K，被认为是关键的DNA药物结合特性。在我们的工作中，为了减少实验工作和相关的化学足迹，我们开发了QSPR来对K进行建模。在我们的工作中，为了对K建模，我们使用了描述子，要求描述二维或更少维数的分子结构。建立描述符和K之间的关系，我们已经开发了一种基于相关性的自适应LASSO算法（CorrLASSO）。像LASSO（最小绝对收缩和选择算子）一样，CorrLASSO将特征选择作为学习过程的一部分。同样，它对于处理高维数据很有用。作为改进，CorrLASSO评估了描述符/功能与相关属性之间的相关性，以生成具有高性能指标的模型。在我们的工作中，R ²，Q ²和MSE（均方误差）被用作性能指标。