The Online Chemical Modeling Environment (OCHEM) is a web-based platform that aims to automate and simplify the standard steps of Quantitative Structural Property Relationship (QSAR) modeling. The platform consists of two major subsystems: the database of experimental measurements and the computational modeling framework. Since its first publication; OCHEM has been successfully used to build and publish models for many toxicological endpoints including AMES mutagenicity test, CYP450 inhibition, Aryl Hydrocarbon Receptor (AHR) activation and HERG toxicity. The platform has also been used to model environmental toxicities such as fish toxicity, bioconcentration factor and toxicity against T. Pyriformis.The OCHEM database is based on the principles of scientific community contributions. It focuses on the quality and verifiability of the data. Beside user-contributed database, the platform hosts a set of tools for easy input, search and modification of thousands of records that are tightly integrated with the modeling framework. It supports all 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.ToxAlerts allows users to screen their compounds against potential reported toxicities. The database already contains almost 600 structural alerts for endpoints such as mutagenicity, carcinogenicity, skin sensitization, compounds that undergo metabolic activation, and compounds that form reactive metabolites.Our intention is to allow OCHEM to become 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. http://ochem.eu

OCHEM: Online public platform for human and environmental toxicity modeling

248th National Meeting (2014)

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