SynthonGPT Webinar; Partial Charges and Molecular Alignment in CHEESE Search
Join our upcoming SynthonGPT webinar and explore new CHEESE Search features — partial charges visualization and conformer alignment.
CHEESE SynthonGPT Webinar — March 26
We are hosting a webinar on March 26th at 4 PM CET (10 AM ET) featuring Miroslav Lžičař and Kryštof Skácel discussing CHEESE SynthonGPT capabilities. SynthonGPT enables searching tens of trillions of molecules with high synthesizability standards, avoiding common AI hallucination issues.
Webinar Topics
- SynthonGPT methodology for exploring vast chemical spaces
- Practical use cases in early drug discovery
- Customization examples for specific project needs
- Substructure searching across ultra-large molecular spaces
Partial Charges Visualization
CHEESE Search now allows you to compute and visualize atomic partial charges directly in the UI. Multiple charge models are available — ESP (Electrostatic Potential-fitted), RESP (Restrained Electrostatic Potential), Gasteiger, and MMFF (Merck Molecular Force Field) — with display options including 3D heatmaps, 3D labels, and 2D heatmaps.
Conformer Alignment View
A new conformer alignment tool lets you visually compare the 3D shape overlap between a query molecule and retrieved hits. Three alignment methods are available: MCS (maximum common substructure), MCS Constrained (scaffold-locked alignment), and Open3DAlign (shape-based method).
