Comparison of GSScore with DeepBSP, ViTScore, Vina and DeepRMSD for the CASF2016 test set
| |$\textbf{Indicators} \bigg\backslash \textbf{Methods} $| . | DeepBSP . | DeepRMSD . | ViTScore . | Vina . | GSScore . |
|---|---|---|---|---|---|
| RMSE | 1.601 | 2.239 | 1.764 | ∖ | 1.586|$\ {\pm }\ $|0.016 |
| R | 0.821 | 0.637 | 0.789 | 0.604 | 0.831|$\ {\pm }\ $|0.008 |
| Spearman | 0.808 | 0.657 | 0.843 | 0.528 | 0.846|$\ {\pm }\ $|0.013 |
| Docking power | 0.898 | 0.580 | 0.905 | 0.902 | 0.862|$\ {\pm }\ $|0.024 |
| Hit rate | 0.046 | 0.029 | 0.041 | 0.043 | 0.047|$\ {\pm }\ $|0.003 |
| EF(re-docking) | 3.665 | 2.284 | 3.277 | 3.635 | 3.789|$\ {\pm }\ $|0.271 |
| |$\textbf{Indicators} \bigg\backslash \textbf{Methods} $| . | DeepBSP . | DeepRMSD . | ViTScore . | Vina . | GSScore . |
|---|---|---|---|---|---|
| RMSE | 1.601 | 2.239 | 1.764 | ∖ | 1.586|$\ {\pm }\ $|0.016 |
| R | 0.821 | 0.637 | 0.789 | 0.604 | 0.831|$\ {\pm }\ $|0.008 |
| Spearman | 0.808 | 0.657 | 0.843 | 0.528 | 0.846|$\ {\pm }\ $|0.013 |
| Docking power | 0.898 | 0.580 | 0.905 | 0.902 | 0.862|$\ {\pm }\ $|0.024 |
| Hit rate | 0.046 | 0.029 | 0.041 | 0.043 | 0.047|$\ {\pm }\ $|0.003 |
| EF(re-docking) | 3.665 | 2.284 | 3.277 | 3.635 | 3.789|$\ {\pm }\ $|0.271 |
|$^{1}$| ’∖’ means that there is no corresponding evaluation index for this method |$^{2}$| Bold font indicates the maximum value in a row.
Comparison of GSScore with DeepBSP, ViTScore, Vina and DeepRMSD for the CASF2016 test set
| |$\textbf{Indicators} \bigg\backslash \textbf{Methods} $| . | DeepBSP . | DeepRMSD . | ViTScore . | Vina . | GSScore . |
|---|---|---|---|---|---|
| RMSE | 1.601 | 2.239 | 1.764 | ∖ | 1.586|$\ {\pm }\ $|0.016 |
| R | 0.821 | 0.637 | 0.789 | 0.604 | 0.831|$\ {\pm }\ $|0.008 |
| Spearman | 0.808 | 0.657 | 0.843 | 0.528 | 0.846|$\ {\pm }\ $|0.013 |
| Docking power | 0.898 | 0.580 | 0.905 | 0.902 | 0.862|$\ {\pm }\ $|0.024 |
| Hit rate | 0.046 | 0.029 | 0.041 | 0.043 | 0.047|$\ {\pm }\ $|0.003 |
| EF(re-docking) | 3.665 | 2.284 | 3.277 | 3.635 | 3.789|$\ {\pm }\ $|0.271 |
| |$\textbf{Indicators} \bigg\backslash \textbf{Methods} $| . | DeepBSP . | DeepRMSD . | ViTScore . | Vina . | GSScore . |
|---|---|---|---|---|---|
| RMSE | 1.601 | 2.239 | 1.764 | ∖ | 1.586|$\ {\pm }\ $|0.016 |
| R | 0.821 | 0.637 | 0.789 | 0.604 | 0.831|$\ {\pm }\ $|0.008 |
| Spearman | 0.808 | 0.657 | 0.843 | 0.528 | 0.846|$\ {\pm }\ $|0.013 |
| Docking power | 0.898 | 0.580 | 0.905 | 0.902 | 0.862|$\ {\pm }\ $|0.024 |
| Hit rate | 0.046 | 0.029 | 0.041 | 0.043 | 0.047|$\ {\pm }\ $|0.003 |
| EF(re-docking) | 3.665 | 2.284 | 3.277 | 3.635 | 3.789|$\ {\pm }\ $|0.271 |
|$^{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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