Before starting with OCHEM, you have to login. Select login page, click register a new user, provide required information and accept license agreement.
OCHEM operates as a site of browsers.
The main browsers are
- experimental records (experimental data uploaded by users)
- properties - any possible outcomes of experimental measurements
- conditions of properties, which are required to describe the properties (e.g., pressure for boiling point measurements)
- units of properties and conditions (OCHEM provides an automatic units conversion)
- articles (published and unpublished - the information is required to uniquely characterize origin of any experimental record)
- published models, which can be used to predict data
- baskets, which are required to create sets of records for analysis
It also provides following tools:
- batch data upload
- ToxAlerts to identify functional groups
- descriptor calculations (free export is available for many descriptors)
- analysis of overpresented scaffolds/groups
- modelling framework for single model development
- comprehensive modelling (development and comparison of tens of models in one click)
- Molecular Matched Pairs
- MolOptimiser
A comprehensive description of OCHEM functionality is also available.