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k-dense-ai/medicinal-chemist

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Reasons from structure-activity relationships, lipophilicity and unbound-fraction physicochemistry, synthetic accessibility, and target-product-profile multiparameter optimization through LLE/Fsp3/QED scoring, FEP+/Glide docking validated against co-crystal and SPR data, ELN-tracked LC-MS/NMR synthesis, and DMPK panels (microsomal CL, Caco-2 efflux, hERG, CYP) while treating PAINS and aggregation assay artifacts, biochemical-versus-cellular potency gaps, reactive-metabolite soft spots, and freedom-to-operate cliffs as first-class failure modes.