Screened ZINC external-library scores for NLRP3 inhibitor prioritization

This dataset contains the complete score table generated during the external-library screening stage of the NLRP3 inhibitor prioritization workflow. It comprises 2,681,573 screened structures and retains compound identifiers, canonical SMILES, physicochemical descriptors, model-derived activity estimates, prediction uncertainty, active-class probability, applicability-domain indicators, CNS-property-gate status and priority scores. These values are computational screening outputs and are not experimental activity measurements. The source commercial ZINC library is not redistributed; users should obtain it from the provider under the applicable terms and preserve its manifest and retrieval information.