Design
RuleDesign®
Optimise compound properties using Matched Molecular Pair Analysis (MMPA).
RuleDesign® uses the Rules found by matched molecular pair analysis to generate compound suggestions with improved ADMET and binding properties.
A module within the MCPairs platform.
How RuleDesign® Works
Optimise compounds in four steps
Input Compound
Submit or draw a compound and choose the property to improve.
Submit Query
RuleDesign® searches over 870,000 matched molecular pair transformations.
Review Evidence
Review supporting experimental data for suggested transformations.
Export Results
Export promising compounds and continue your workflow in MCPairs.
Explore RuleDesign®
Powerful analysis at your fingertips
Exploits Matched Pair Analysis
Generate new compound suggestions with improved ADMET or binding properties based on Matched Molecular Pair Analysis of measured data sets.
Multiple Views and Exports
Organise suggested molecules by properties using Quick View, then explore detailed charts and insights in Detailed View. Export your files in either .sdf, .xlsx, .txt, .tsv, .csv or .smi.
Multi-parameter Optimisation
Shows pie charts of real measured matched pairs data that exhibit the given chemical transformation, allowing users to perform multi-parameter optimisation.
Why use RuleDesign®?
Key Benefits
870 000+ MMPA Rules
Access a database of over 870,000 experimentally derived matched molecular pair transformations to guide compound optimisation.
Full Traceability
View the original matched pairs and supporting experimental data behind every suggestion.
Part of the MCPairs Ecosystem
Complements CoreDesign® by using robust rules to generate the highest quality ideas
Web-based Access
Access RuleDesign® through MCPairs Online from any modern web browser—no software installation required.
Evidence-Based Suggestions
Generate optimisation ideas using robust medicinal chemistry rules.
Review and Compare Results
Organise suggested compounds, compare predicted property changes and explore detailed evidence before exporting results.
