Accelerating IDH1 Drug Discovery Through Computational Science
We combine molecular screening, evidence analysis, and computational biology to identify and validate new therapeutic candidates for IDH1-mutant cancers — featuring our AI-driven hypothesis generation across 789 research hypotheses.
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Data updated 38d ago · Last: pubmed (5 items)
Computational Discovery Pipeline
Stage 0 · Generation
GenMol · MolMIM
Stage 1 · ADMET
ADMET-AI GNN · 41 endpoints
Stage 1.5 · Retrosynthesis
AiZynthFinder
Stage 2 · Safety
PAINS · hERG · CYP
Stage 3a · Rigid Dock
DiffDock v2.2 · FlowDock
Stage 3b · Induced-Fit
NeuralPLexer3
Stage 4 · Selectivity
≥5 off-target panel
Stage 5 · MD 100 ns
OpenMM · GROMACS
Stage 6 · Free Energy
MM-PBSA + FEP
Stage 7 · Orthogonal
PMIDs · scRNA
Stage 8 · Lab Handoff
ALBF · Lab-in-the-Loop
Drug Screening Funnel
23,595ChEMBL CompoundsBioactivity data
▼ 2% filtered
23,166Drug-likeness FilterLipinski + QED▼ 96% filtered
980AI-Designed MoleculesGenMol + MolMIM▼ 80% filtered
200DockedDiffDock v2.20Positive BindersConfidence > 00Dual-Target HitsHit ≥2 SMA targets0Selective LeadsLow off-target0BBB-Permeable LeadsCNS-penetrant