该部分展现5个结果ADMET_PSA_2D(快速极性表面积)、ADMET_AlogP98(油水分配系数LogP)、ADMET_Unknown_AlogP98(在分子中发现的未知AlogP原子的数量)、ADMET_BBB(以10为基数(脑浓度)/(血浓度)的对数,由来自活体脑渗透数据的文献的稳健(最小二乘中位数)回归预测)、ADMET_BBB_Level(血脑屏障水平)。血脑屏障水平分类...
该部分的结果主要是以Level来打分,每个level如下图所示,0,1代表该化合物不溶或难容于25℃下的水,2,3,4意味着可溶,5以为极易溶解难以成药,6代表该化合物超出预测范围,结果不准,没有参考意义。该部分结果具有两列,表头分别为ADMET_Solubility(以10为底的摩尔溶解度的对数)和ADMET_Solubility_Level(溶解度水平)...
也是5个结果ADMET_EXT_PPB、ADMET_EXT_PPB#Prediction(使用截断贝叶斯评分-2.209(通过将假阳性和假阴性的总数最小化获得)对化合物是否与血浆蛋白高度有界(>= 90%有界)进行分类)、ADMET_EXT_PPB_Applicability、ADMET_EXT_PPB#MD、ADMET_EXT_PPB#MDpvalue。
Level Value Description 0 ADME_Absorption_T2_2D < 6.1261 (inside 95%) Good absorption 1 6.1261 <= ADME_Absorption_T2_2D < 9.6026 (inside 99%) Moderate absorption 2 6026 < ADME_Absorption_T2_2D (outside 99%) Low absorption 3 ADME_PSA_2D >= 150.0 or ADME_AlogP98 <= -2.0...
Plasma Protein Binding (PPB):PPB34is an important pharmacokinetic parameter that characterizes the extent to which a compound binds to proteins in the bloodstream. PPB can influence a compound’s distribution, elimination, and therapeutic efficacy. The experimental results for PPB experiments range from...
(2) There were still few models got a low Q2or accuracy like PPB, VD, F20 and F30, while these models have been also improved by using larger dataset or good modeling strategies compared with previous published ones. (3) For obvious unbalanced datasets: F20, F30, CYP2C9-Substrate and ...
and papaverine have high PPB and low VDss values. This suggests that they stay longer in the blood and bind tightly to proteins. The therapeutic effects of such compounds may be limited and dose adjustments should be made with caution. L-arginine and Citrulline have low PPB and high VDss (...
Plasma protein binding. In Fig. 2, human plasma protein binding (PPB) values were categorized for each dataset, and predicted using a proprietary QSAR random forest model implemented in StarDrop v6.174. It can be seen that the iPPIs subset displays high binding capacity (90%) and this...
该模型采用留一交叉验证进行验证。 也是5个结果ADMET_EXT_PPB、ADMET_EXT_PPB#Prediction(使用截断贝叶斯评分-2.209(通过将假阳性和假阴性的总数最小化获得)对化合物是否与血浆蛋白高度有界(>= 90%有界)进行分类)、ADMET_EXT_PPB_Applicability、ADMET_EXT_PPB#MD、ADMET_EXT_PPB#MDpvalue。
The distribution of these molecules was predicted via two properties, PPB and BBB. DCF, pinostrobin chalcone, and totarol might be able to reach target sites in high to moderate doses, as their ability to bind to plasma proteins was predicted to be high. Only pinostrobin chalcone cannot pe...