Institute of Structural Biology, Helmholtz-Zentrum München - German Research Center for Environmental Health, Ingolstaedter Landstrasse 1b, 60w, D-85764 Neuherberg, Germany.
J Cheminform. 2013 Jan 15;5(1):4. doi: 10.1186/1758-2946-5-4.
The Online Chemical Modeling Environment (OCHEM, http://ochem.eu) is a web-based platform that provides tools for automation of typical steps necessary to create a predictive QSAR/QSPR model. The platform consists of two major subsystems: a database of experimental measurements and a modeling framework. So far, OCHEM has been limited to the processing of individual compounds. In this work, we extended OCHEM with a new ability to store and model properties of binary non-additive mixtures. The developed system is publicly accessible, meaning that any user on the Web can store new data for binary mixtures and develop models to predict their non-additive properties.The database already contains almost 10,000 data points for the density, bubble point, and azeotropic behavior of binary mixtures. For these data, we developed models for both qualitative (azeotrope/zeotrope) and quantitative endpoints (density and bubble points) using different learning methods and specially developed descriptors for mixtures. The prediction performance of the models was similar to or more accurate than results reported in previous studies. Thus, we have developed and made publicly available a powerful system for modeling mixtures of chemical compounds on the Web.
在线化学建模环境（OCHEM，http://ochem.eu）是一个基于网络的平台，提供了用于自动化创建预测性定量构效关系（QSAR）/定量构效关系（QSPR）模型所需的典型步骤的工具。该平台由两个主要子系统组成：实验测量数据库和建模框架。到目前为止，OCHEM 仅限于处理单个化合物。在这项工作中，我们通过一个新的能力扩展了 OCHEM，可以存储和模拟二元非加和混合物的性质。开发的系统是公开可访问的，这意味着网络上的任何用户都可以存储二元混合物的新数据，并开发模型来预测它们的非加和性质。该数据库已经包含了近 10000 个二元混合物密度、泡点和共沸行为的数据点。对于这些数据，我们使用不同的学习方法和专门为混合物开发的描述符，为定性（共沸/非共沸）和定量终点（密度和泡点）开发了模型。模型的预测性能与之前研究报告的结果相似或更准确。因此，我们已经开发并公开提供了一个在网络上对化合物混合物进行建模的强大系统。
