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Table 4 Comparison of the results obtained for the internal and the temporal validation for the QSAR and the MCP models built on ChEMBL_23, considering the 296 protein targets shared by ChEMBL_23 and ChEMBL_24

From: Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

MethodPrediction setModel targetsConfidence level (%)SensitivitySpecificityCCR
QSARChEMBL_23296 0.78 (± 0.15)0.84 (± 0.14)0.81 (± 0.07)
QSARChEMBL_24296 0.610.800.71
MCP_inclChEMBL_23296700.73 (± 0.03)0.73 (± 0.03)0.73 (± 0.02)
MCP_inclChEMBL_23296800.84 (± 0.02)0.84 (± 0.03)0.84 (± 0.02)
MCP_inclChEMBL_23296900.94 (± 0.02)0.93 (± 0.02)0.93 (± 0.02)
MCP_inclChEMBL_24296700.410.450.43
MCP_inclChEMBL_24296800.630.670.65
MCP_inclChEMBL_24296900.850.870.86
MCP_exclChEMBL_23296700.72 (± 0.04)0.73 (± 0.03)0.73 (± 0.02)
MCP_exclChEMBL_23296800.77 (± 0.11)0.77 (± 0.11)0.77 (± 0.11)
MCP_exclChEMBL_23296900.65 (± 0.19)0.63 (± 0.20)0.64 (± 0.19)
MCP_exclChEMBL_24296700.410.440.42
MCP_exclChEMBL_24296800.540.600.52
MCP_exclChEMBL_24296900.420.440.43