SmartsFilter
A Mechanistic Structural Alert Screening Engine
Architecture & Workflow
The Engine: Flask backend with RDKit C++ FilterCatalog. Canonicalization via RDKit-JS in the React interface minimizes server load.
Expert Extensibility
Dynamic Generation: Input custom SMARTS queries on the fly. The engine instantly builds a dynamic catalog for rapid hypothesis testing.
Rapid Results Dashboard
Ultra-Fast Processing: Screen libraries against PAINS, Glaxo, Alarm NMR, etc. Results immediately distinguish Pass/Fail status for rapid triage.
Deep Mechanistic Analysis
Precision Tracking: Clicking ‘Analyze’ reveals the exact atoms triggering the toxicophore alert, guiding direct structural optimization.
