The modern landscape of pharmaceutical research demands computational tools capable of handling the growing complexity of drug target interactions, particularly when moving beyond single agent therapies toward combination regimens. Ligature represents a computational drug discovery platform designed to address this need by accepting one or more chemical compounds expressed in SMILES notation and performing comprehensive target profiling and thermodynamic assessment. The platform processes each input compound or compound mixture, analyzes binding affinities against a vast repository of protein families, and returns a detailed report encompassing four major analytical domains. These include the identity and count of binding protein families, the total number of unique proteins engaged by the compound or combination, the total number of unique cell receptors recognized, and five interconnected thermodynamic validation models. The thermodynamic models consist of Gibbs free energy change (ΔG), enthalpy change (ΔH), entropy change (ΔS), the binding constant expressed either as dissociation constant (Kd) or association constant (Ka), and a thermodynamic fingerprint match that compares the observed binding signature against reference profiles. Ligature is engineered for dual mode operation, supporting both conventional single drug analysis and more intricate combination therapy analysis, thereby enabling researchers to explore synergistic or antagonistic effects directly at the molecular interaction level.