SRMs from MD/docking/SW-MLR study

The four states of the HIV-IN molecule which can be used for predicting HIV-IN inhibitory activity. Performing the docking studies on these four receptors and applying an MLR analysis for docking scores can develop the model for predicting HIV-IN inhibitory activity.本数据集包含可用于预测HIV-IN（人类免疫缺陷病毒整合酶，HIV integrase）抑制活性的HIV-IN分子的四种构象状态。通过对这四种受体开展分子对接研究，并针对对接得分应用多元线性回归（MLR）分析，可构建用于预测HIV-IN抑制活性的模型。