Ligand/Shape-Based Target ProfilingIdentify true vs false hits. Purchase commercially available compounds.Lead OptimizationSearch Molecules in Various Chemical LibrariesDrug Candidate SelectionCalculate Druglikeness•Virtual Screening•3D Shape Matching•Assay Interference•Hit Validation•ADME/Toxicity•Acute Toxicity•Off-Target Binding•Metabolism•Calculate Properties•Druglikeness (QED)•Hit-to-Lead (H2L)•Protein-Ligand Docking•Protein-Ligand Co-Folding•Generative Ligand Design•QSAR/ML Modeling•IVIVE/PBPK•CMC (Syn/Dissol/Formul)•ADC (Linker/Payload/DB)•Cosmetics•ChemicalDatabases•BioAssays/Suppliers/Patents•ChemistrySpreadsheets•ReagentsInventory•Major Family Profiling•Ligand-Based Prediction•Shape-Based Prediction•Search Target Databases•HitIdentification•Polypharmacology•Drug repurposing•Commercial Libraries•Open InnovationChemicalLibrariesTargetsCandidatesLeadsValidated HitsApparent HitsAI-AugmentedDrug Discovery
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