Recently 2 QSPR-based in silico models were developed in our laboratories to predict the aqueous and non-aqueous solubility of drug-like organic compounds. For the intrinsic aqueous solubility model, a set of 321 structurally diverse drugs was collected from literature for the analysis. For the PEG 400 cosolvent model, experimental data for 122 drugs were obtained by a uniform experimental procedure at 4 volume fractions of PEG 400 in water, 0%, 25%, 50%, and 75%. The drugs used in both models represent a wide range of compounds, with log P values from −5 to 7.5, and molecular weights from 100 to >600 g/mol. Because of the standardized procedure used to collect the cosolvent data and the careful assessment of quality used in obtaining literature data, both data sets have potential value for the scientific community for use in building various models that require experimental solubility data.
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机译：最近，在我们的实验室中开发了2种基于QSPR的计算机模型，以预测类药物有机化合物的水和非水溶解度。对于固有的水溶性模型，从文献中收集了321种结构多样的药物进行分析。对于PEG 400助溶剂模型，采用统一的实验程序，以PEG 400在水中的体积分数分别为4％，0％，25％，50％和75％时，获得了122种药物的实验数据。两个模型中使用的药物代表了广泛的化合物，log P值介于-5至7.5之间，分子量介于100至> 600 g / mol之间。由于用于收集助溶剂数据的标准化程序以及对获取文献数据所用质量的仔细评估，这两个数据集对于科学界具有潜在价值，可用于建立需要实验溶解度数据的各种模型。
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