In the family of serine/threonine kinases, Cyclin Dependent Kinase 4 (CDK4), is an important regulator in numerous signal transduction pathways. The cell cycle is dysregulated in human breast adenocarcinoma (MCF-7). A set of various categorical QSAR models were generated and validated in the current examination. A recursive partition model, with predictive ability shown by an accuracy of greater than 0.90, was used for virtual screening of 500,000 molecules. Following a consecutive series of molecular docking procedures, followed by pharmacokinetic analysis of 49759 molecules predicted to have pIC50 greater than 7.39, 25 molecules displayed properties that could be described as drug-like. We selected the lead molecules in the MCF-7 cell line based on its ability to promote cell cycle progression.

在丝氨酸/苏氨酸激酶家族中，细胞周期蛋白依赖性激酶 4 (CDK4) 是众多信号转导通路中的重要调节因子。细胞周期在人乳腺腺癌 (MCF-7) 中失调。在当前的检查中生成并验证了一组各种分类 QSAR 模型。使用递归分区模型对500,000个分子进行虚拟筛选，预测能力大于0.90。经过一系列连续的分子对接程序，然后对 49759 个预测 pIC50 大于 7.39 的分子进行药代动力学分析，25 个分子显示出可描述为类似药物的特性。我们根据 MCF-7 细胞系促进细胞周期进程的能力选择了先导分子。