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News
From Molecular Lego to High-Quality Data
3+ hour, 37+ min ago (30+ words) Insilico Medicine Introducing sorbaMOF DB: High-Quality Data for Direct Air Capture (DAC) A Transferable Foundation for Next-Generation MaterialsBuilding on a Strategic AI–Energy Collaboration...
Automated data preparation for QSAR modeling
2+ week, 6+ day ago (96+ words) Insilico Medicine Asking the MolTools MCP engine to list its available filters and transformers—every step is inspectable, not buried in code. Standardizing the full PXR dataset in a single prompt: 1,003 in, 971 out, and 32 removed—each with a documented reason....
Advancing Drug Discovery from Automation to Autonomy: Insilico Medicine Announces LabClaw the Intelligent System
3+ mon, 3+ day ago (125+ words) Insilico Medicine Advancing Drug Discovery from Automation to Autonomy: Insilico Medicine Announces LabClaw the Intelligent System Breaking Process Rigidity: From Fragmented Automation to Intelligent Autonomy - Workflow Rigidity: Pre-programmed workflows often struggle with dynamic variables. If an intermediate step fails or…...
Insilico Medicine to Present Groundbreaking AI Retrosynthesis Research at ICML 2026: Introducing ChemCensor to Bring Real-World Chemistry Into AI Benchmarking
3+ mon, 6+ day ago (147+ words) Insilico Medicine Insilico Medicine to Present Groundbreaking AI Retrosynthesis Research at ICML 2026: Introducing ChemCensor to Bring Real-World Chemistry Into AI Benchmarking - Beyond Top-K Accuracy: The paper argues that single-answer evaluation on constrained benchmarks like USPTO-50K is fundamentally insufficient for retrosynthesis…...
Nature Reviews Drug Discovery | Target Identification and Assessment in the Era of AI
3+ mon, 2+ week ago (107+ words) Insilico Medicine Nature Reviews Drug Discovery | Target Identification and Assessment in the Era of AI - Therapeutic hypothesis: Defining the mechanism by which target modulation affects disease biology. - Druggability and Safety: Assessing if the target can be effectively modulated by a…...