Skip to main content

Advertisement

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

Method Prediction set Model targets Confidence level (%) Sensitivity Specificity CCR
QSAR ChEMBL_23 296   0.78 (± 0.15) 0.84 (± 0.14) 0.81 (± 0.07)
QSAR ChEMBL_24 296   0.61 0.80 0.71
MCP_incl ChEMBL_23 296 70 0.73 (± 0.03) 0.73 (± 0.03) 0.73 (± 0.02)
MCP_incl ChEMBL_23 296 80 0.84 (± 0.02) 0.84 (± 0.03) 0.84 (± 0.02)
MCP_incl ChEMBL_23 296 90 0.94 (± 0.02) 0.93 (± 0.02) 0.93 (± 0.02)
MCP_incl ChEMBL_24 296 70 0.41 0.45 0.43
MCP_incl ChEMBL_24 296 80 0.63 0.67 0.65
MCP_incl ChEMBL_24 296 90 0.85 0.87 0.86
MCP_excl ChEMBL_23 296 70 0.72 (± 0.04) 0.73 (± 0.03) 0.73 (± 0.02)
MCP_excl ChEMBL_23 296 80 0.77 (± 0.11) 0.77 (± 0.11) 0.77 (± 0.11)
MCP_excl ChEMBL_23 296 90 0.65 (± 0.19) 0.63 (± 0.20) 0.64 (± 0.19)
MCP_excl ChEMBL_24 296 70 0.41 0.44 0.42
MCP_excl ChEMBL_24 296 80 0.54 0.60 0.52
MCP_excl ChEMBL_24 296 90 0.42 0.44 0.43