Online Chemical Modeling Environment

Online Chemical Modeling Environment provides an integrative chemoinformatics platform (OCHEM) combining a user-contributed experimental measurement database and an advanced modeling framework for building and validating QSAR and QSPR predictive models.

Key Features:

• Database: A user-contributed experimental measurement database that follows a wiki principle emphasizing data quality and verifiability and containing thousands of records.
• Modeling framework integration: Seamless integration between the database and modeling framework to support end-to-end predictive model development.
• Molecular descriptors: Computation and selection from a broad spectrum of molecular descriptors.
• Machine learning: Application of diverse machine learning techniques for building predictive models.
• Model validation: Tools for model validation, analysis, and assessment of applicability domains.
• QSAR/QSPR support: Explicit support for conducting Quantitative Structure-Property Relationship (QSPR) and QSAR studies.
• Collaborative contribution: Encourages original authors to contribute results to support community curation and reproducibility.

Scientific Applications:

• QSAR and QSPR modeling: Development and validation of QSAR and QSPR predictive models for chemical properties and activities.
• Predictive property estimation: Prediction of chemical properties and biological activities using descriptor-based machine learning models.
• Experimental data aggregation: Aggregation and verification of experimental measurements for chemoinformatics analyses.
• Applicability domain assessment: Analysis of applicability domains to evaluate the reliability of model predictions.

Methodology:

Data retrieval, computation and selection of molecular descriptors, application of diverse machine learning techniques, model validation, analysis, and assessment of applicability domains.