Physics-first, uncertainty-honest in-silico cell and drug-response simulator (Python). Validated docking/ADMET input layer (Vina, OpenFF, xTB), cell-level PK/PD modules, and a cell/colony engine under construction toward a validated interactive dish.
python pharmacology systems-biology computational-biology openmm drug-discovery rdkit uncertainty-quantification pharmacokinetics cell-cycle ode-solver agent-based-model in-silico molecular-docking pkpd cell-simulation drug-testing
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Updated
Oct 13, 2026 - Python