Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)
نویسندگان
چکیده
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.
منابع مشابه
Modeling of non-additive mixtures properties using On-line CHEmical database and Modeling Environment (OCHEM)
متن کامل
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the modeling framework. A user-contributed database contains a set of tools for easy input, search and modification of thousands of records. The OCHEM databas...
متن کاملQSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”
ToxCastTM project, phases I and II, is testing a combined total of 960 unique chemicals with more than 650 high-throughput assays. The aim of this database is to use advanced science tools to help understand how human body processes are impacted by exposures to chemicals and helps determine which exposures are most likely to lead to adverse health effects. To better serve this goal and to allow...
متن کاملModeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM)
Biodegradability describes the capacity of substances to be mineralized by free-living bacteria. It is a crucial property in estimating a compound's long-term impact on the environment. The ability to reliably predict biodegradability would reduce the need for laborious experimental testing. However, this endpoint is difficult to model due to unavailability or inconsistency of experimental data...
متن کاملOCHEM - on-line CHEmical database & modeling environment
The main goal of OCHEM database http://qspr.eu is to collect, store and manipulate chemical data with the purpose of their use for model development. Its main features, that distinguish it from other available databases include: 1. The database is open and it is based on Wiki-style principles. We encourage users to submit data and to correct inaccurate submitted data; 2. The database is aimed a...
متن کامل