Comparison of GSScore with DeepBSP, ViTScore, Vina and DeepRMSD for the primary test set1,2
| |$\textbf{Indicators} \bigg\backslash \textbf{Methods} $| . | DeepBSP . | DeepRMSD . | ViTScore . | Vina . | GSScore . |
|---|---|---|---|---|---|
| RMSE | 1.611 | 6.971 | 1.599 | ∖ | 1.531|$\ {\pm }\ $|0.012 |
| R | 0.826 | −0.011 | 0.828 | −0.068 | 0.835|$\ {\pm }\ $|0.006 |
| Spearman | 0.821 | 0.273 | 0.843 | 0.042 | 0.881|$\ {\pm }\ $|0.007 |
| Docking power | 0.902 | 0.697 | 0.996 | 0.674 | 0.895|$\ {\pm }\ $|0.015 |
| Hit rate | 0.128 | 0.106 | 0.161 | 0.086 | 0.139|$\ {\pm }\ $|0.005 |
| EF(re-docking) | 12.412 | 10.282 | 15.675 | 8.160 | 13.550|$\ {\pm }\ $|0.223 |
| |$\textbf{Indicators} \bigg\backslash \textbf{Methods} $| . | DeepBSP . | DeepRMSD . | ViTScore . | Vina . | GSScore . |
|---|---|---|---|---|---|
| RMSE | 1.611 | 6.971 | 1.599 | ∖ | 1.531|$\ {\pm }\ $|0.012 |
| R | 0.826 | −0.011 | 0.828 | −0.068 | 0.835|$\ {\pm }\ $|0.006 |
| Spearman | 0.821 | 0.273 | 0.843 | 0.042 | 0.881|$\ {\pm }\ $|0.007 |
| Docking power | 0.902 | 0.697 | 0.996 | 0.674 | 0.895|$\ {\pm }\ $|0.015 |
| Hit rate | 0.128 | 0.106 | 0.161 | 0.086 | 0.139|$\ {\pm }\ $|0.005 |
| EF(re-docking) | 12.412 | 10.282 | 15.675 | 8.160 | 13.550|$\ {\pm }\ $|0.223 |
|$^{1}$|’∖’ means that there is no corresponding evaluation index for this method |$^{2}$| Bold font indicates the maximum value in a row.
Comparison of GSScore with DeepBSP, ViTScore, Vina and DeepRMSD for the primary test set1,2
| |$\textbf{Indicators} \bigg\backslash \textbf{Methods} $| . | DeepBSP . | DeepRMSD . | ViTScore . | Vina . | GSScore . |
|---|---|---|---|---|---|
| RMSE | 1.611 | 6.971 | 1.599 | ∖ | 1.531|$\ {\pm }\ $|0.012 |
| R | 0.826 | −0.011 | 0.828 | −0.068 | 0.835|$\ {\pm }\ $|0.006 |
| Spearman | 0.821 | 0.273 | 0.843 | 0.042 | 0.881|$\ {\pm }\ $|0.007 |
| Docking power | 0.902 | 0.697 | 0.996 | 0.674 | 0.895|$\ {\pm }\ $|0.015 |
| Hit rate | 0.128 | 0.106 | 0.161 | 0.086 | 0.139|$\ {\pm }\ $|0.005 |
| EF(re-docking) | 12.412 | 10.282 | 15.675 | 8.160 | 13.550|$\ {\pm }\ $|0.223 |
| |$\textbf{Indicators} \bigg\backslash \textbf{Methods} $| . | DeepBSP . | DeepRMSD . | ViTScore . | Vina . | GSScore . |
|---|---|---|---|---|---|
| RMSE | 1.611 | 6.971 | 1.599 | ∖ | 1.531|$\ {\pm }\ $|0.012 |
| R | 0.826 | −0.011 | 0.828 | −0.068 | 0.835|$\ {\pm }\ $|0.006 |
| Spearman | 0.821 | 0.273 | 0.843 | 0.042 | 0.881|$\ {\pm }\ $|0.007 |
| Docking power | 0.902 | 0.697 | 0.996 | 0.674 | 0.895|$\ {\pm }\ $|0.015 |
| Hit rate | 0.128 | 0.106 | 0.161 | 0.086 | 0.139|$\ {\pm }\ $|0.005 |
| EF(re-docking) | 12.412 | 10.282 | 15.675 | 8.160 | 13.550|$\ {\pm }\ $|0.223 |
|$^{1}$|’∖’ means that there is no corresponding evaluation index for this method |$^{2}$| Bold font indicates the maximum value in a row.
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