OCHEM.eu - Public QSAR framework for modeling PK/PD parameters

poster · 11 years ago
by Ahmed Abdelaziz, Robert Körner, Sergii Novotarskyi, Anil Kumar Pandey, Iurii Sushko, Matthias Rupp, Igor V. Tetko (Helmholtz Zentrum München)

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 database is based on the wiki principle and focuses primarily on the quality and verifiability of the data. OCHEM uses ChemAxon’s tools to preprocess molecules handling aromaticity, neutralization and salt removal. The database is tightly integrated with the modeling framework, which supports all the steps required to create a predictive model: data search, calculation and selection of a vast variety of molecular descriptors, application of machine learning methods, validation, analysis of the model and assessment of the applicability domain. Our intention is to make OCHEM a widely used platform to perform the QSPR/QSAR studies online and share it with other users on the Web. The ultimate goal of OCHEM is collecting all possible chemoinformatics tools within one simple, reliable and user-friendly resource. ochem.eu