Virtual Screening on LIT-PCBA Corrected canonical SMILES (Entire set)
14.7EF1% (Mean ± SD)GeoDiff PED
Evaluation results
| Method | Links | ||
|---|---|---|---|
| GeoDiff PEDTarget=ADRB2, Mode=2D2026.04 | 14.7 | 11.76 | |
| ROSHAMBO2Target=ADRB2, Mode=color2026.04 | 10.94 | 12.5 | |
| ROSHAMBO2Target=VDR, Mode=color2026.04 | 8.55 | 8.49 | |
| GeoDiff PEDTarget=PPARG, Mode=3D2026.04 | 7.33 | 20.37 | |
| ROSHAMBO2Target=PPARG, Mode=combination2026.04 | 6.64 | 15.49 | |
| GeoDiff PEDTarget=ADRB2, Mode=concat2026.04 | 6.62 | 11.76 | |
| GeoDiff PEDTarget=PPARG, Mode=concat2026.04 | 5.97 | 12.22 | |
| ROSHAMBO2Target=PPARG, Mode=shape2026.04 | 5.81 | 7.74 | |
| ROSHAMBO2Target=FEN1, Mode=color2026.04 | 5.16 | 5.16 | |
| GeoDiff PEDTarget=PPARG, Mode=2D2026.04 | 5.16 | 8.15 | |
| GeoDiff PEDTarget=MTORC1, Mode=concat2026.04 | 4.74 | 0 | |
| ROSHAMBO2Target=PKM2, Mode=combination2026.04 | 4.74 | 2.39 | |
| ROSHAMBO2Target=OPRK1, Mode=shape2026.04 | 4.35 | 4.35 | |
| GeoDiff PEDTarget=OPRK1, Mode=2D2026.04 | 4.17 | 4.17 | |
| GeoDiff PEDTarget=OPRK1, Mode=3D2026.04 | 4.17 | 4.17 | |
| GeoDiff PEDTarget=OPRK1, Mode=concat2026.04 | 4.17 | 4.17 | |
| GeoDiff PEDTarget=ESR1_ago, Mode=2D2026.04 | 4.02 | 0 | |
| GeoDiff PEDTarget=ESR1_ago, Mode=concat2026.04 | 4.02 | 15.06 | |
| GeoDiff PEDTarget=PKM2, Mode=concat2026.04 | 4.01 | 7.14 | |
| ROSHAMBO2Target=ADRB2, Mode=combination2026.04 | 3.91 | 12.5 | |
| ROSHAMBO2Target=PKM2, Mode=shape2026.04 | 3.83 | 1.65 | |
| GeoDiff PEDTarget=PKM2, Mode=3D2026.04 | 3.42 | 5.49 | |
| ROSHAMBO2Target=VDR, Mode=combination2026.04 | 3.34 | 3.17 | |
| GeoDiff PEDTarget=GBA, Mode=2D2026.04 | 3.2 | 3.05 | |
| GeoDiff PEDTarget=Average, Mode=2D2026.04 | 3.17 | 3.48 | |
| ROSHAMBO2Target=ESR1_ago, Mode=color2026.04 | 3.03 | 0 | |
| GeoDiff PEDTarget=PKM2, Mode=2D2026.04 | 3.03 | 4.76 | |
| GeoDiff PEDTarget=ESR1_ago, Mode=3D2026.04 | 3.01 | 15.06 | |
| GeoDiff PEDTarget=Average, Mode=concat2026.04 | 2.81 | 4.28 | |
| GeoDiff PEDTarget=FEN1, Mode=2D2026.04 | 2.78 | 2.78 | |
| ROSHAMBO2Target=Average, Mode=color2026.04 | 2.77 | 2.36 | |
| GeoDiff PEDTarget=ESR1_ant, Mode=concat2026.04 | 2.71 | 2.23 | |
| ROSHAMBO2Target=PKM2, Mode=color2026.04 | 2.7 | 0.37 | |
| ROSHAMBO2Target=ESR1_ant, Mode=combination2026.04 | 2.53 | 4 | |
| GeoDiff PEDTarget=FEN1, Mode=concat2026.04 | 2.5 | 2.5 | |
| ROSHAMBO2Target=PPARG, Mode=color2026.04 | 2.49 | 0 | |
| GeoDiff PEDTarget=MTORC1, Mode=2D2026.04 | 2.47 | 3.09 | |
| GeoDiff PEDTarget=ESR1_ant, Mode=3D2026.04 | 2.39 | 5.57 | |
| ROSHAMBO2Target=MTORC1, Mode=color2026.04 | 2.37 | 1.04 | |
| ROSHAMBO2Target=GBA, Mode=color2026.04 | 2.3 | 3.64 | |
| ROSHAMBO2Target=Average, Mode=combination2026.04 | 2.25 | 3.8 | |
| GeoDiff PEDTarget=ADRB2, Mode=3D2026.04 | 2.21 | 5.88 | |
| GeoDiff PEDTarget=IDH1, Mode=2D2026.04 | 2.2 | 7.69 | |
| ROSHAMBO2Target=FEN1, Mode=combination2026.04 | 2.17 | 2.17 | |
| ROSHAMBO2Target=TP53, Mode=shape2026.04 | 2.16 | 5.18 | |
| GeoDiff PEDTarget=GBA, Mode=concat2026.04 | 2.13 | 1.83 | |
| GeoDiff PEDTarget=Average, Mode=3D2026.04 | 2.11 | 4.58 | |
| GeoDiff PEDTarget=VDR, Mode=2D2026.04 | 2.07 | 2.07 | |
| GeoDiff PEDTarget=MAPK1, Mode=3D2026.04 | 1.95 | 1.95 | |
| GeoDiff PEDTarget=MAPK1, Mode=concat2026.04 | 1.95 | 2.27 | |
| ROSHAMBO2Target=ESR1_ago, Mode=shape2026.04 | 1.82 | 8.47 | |
| ROSHAMBO2Target=ESR1_ago, Mode=combination2026.04 | 1.82 | 8.47 | |
| ROSHAMBO2Target=Average, Mode=shape2026.04 | 1.8 | 2.88 | |
| ROSHAMBO2Target=ESR1_ant, Mode=shape2026.04 | 1.67 | 1 | |
| GeoDiff PEDTarget=MTORC1, Mode=3D2026.04 | 1.65 | 1.03 | |
| ROSHAMBO2Target=GBA, Mode=combination2026.04 | 1.58 | 1.21 | |
| ROSHAMBO2Target=MAPK1, Mode=shape2026.04 | 1.56 | 1.3 | |
| ROSHAMBO2Target=KAT2A, Mode=combination2026.04 | 1.55 | 1.04 | |
| GeoDiff PEDTarget=MAPK1, Mode=2D2026.04 | 1.42 | 1.62 | |
| GeoDiff PEDTarget=GBA, Mode=3D2026.04 | 1.37 | 3.05 | |
| ROSHAMBO2Target=MAPK1, Mode=combination2026.04 | 1.35 | 2.28 | |
| ROSHAMBO2Target=KAT2A, Mode=shape2026.04 | 1.3 | 2.07 | |
| GeoDiff PEDTarget=IDH1, Mode=concat2026.04 | 1.28 | 2.56 | |
| ROSHAMBO2Target=ALDH1, Mode=shape2026.04 | 1.23 | 0.88 | |
| GeoDiff PEDTarget=ALDH1, Mode=3D2026.04 | 1.2 | 1.09 | |
| ROSHAMBO2Target=ALDH1, Mode=combination2026.04 | 1.18 | 0.68 | |
| GeoDiff PEDTarget=ESR1_ant, Mode=2D2026.04 | 1.11 | 2.23 | |
| GeoDiff PEDTarget=ALDH1, Mode=concat2026.04 | 1.08 | 1.29 | |
| ROSHAMBO2Target=KAT2A, Mode=color2026.04 | 1.04 | 1.55 | |
| ROSHAMBO2Target=MTORC1, Mode=combination2026.04 | 1.04 | 1.04 | |
| ROSHAMBO2Target=IDH1, Mode=shape2026.04 | 1.01 | 0 | |
| ROSHAMBO2Target=IDH1, Mode=combination2026.04 | 1.01 | 0 | |
| ROSHAMBO2Target=ALDH1, Mode=color2026.04 | 0.98 | 1.02 | |
| GeoDiff PEDTarget=ALDH1, Mode=2D2026.04 | 0.93 | 0.85 | |
| ROSHAMBO2Target=TP53, Mode=combination2026.04 | 0.86 | 2.59 | |
| GeoDiff PEDTarget=FEN1, Mode=3D2026.04 | 0.83 | 0.83 | |
| ROSHAMBO2Target=ADRB2, Mode=shape2026.04 | 0.78 | 6.25 | |
| GeoDiff PEDTarget=KAT2A, Mode=3D2026.04 | 0.77 | 1.03 | |
| ROSHAMBO2Target=ESR1_ant, Mode=color2026.04 | 0.73 | 1 | |
| GeoDiff PEDTarget=IDH1, Mode=3D2026.04 | 0.73 | 2.56 | |
| GeoDiff PEDTarget=VDR, Mode=3D2026.04 | 0.69 | 0.69 | |
| GeoDiff PEDTarget=VDR, Mode=concat2026.04 | 0.69 | 0.69 | |
| ROSHAMBO2Target=MAPK1, Mode=color2026.04 | 0.6 | 0.65 | |
| ROSHAMBO2Target=FEN1, Mode=shape2026.04 | 0.54 | 0.54 | |
| ROSHAMBO2Target=TP53, Mode=color2026.04 | 0.43 | 0 | |
| ROSHAMBO2Target=GBA, Mode=shape2026.04 | 0.36 | 1.21 | |
| ROSHAMBO2Target=VDR, Mode=shape2026.04 | 0.34 | 0.45 | |
| ROSHAMBO2Target=MTORC1, Mode=shape2026.04 | 0.28 | 2.09 | |
| GeoDiff PEDTarget=KAT2A, Mode=concat2026.04 | 0.26 | 0.52 | |
| GeoDiff PEDTarget=TP53, Mode=2D2026.04 | 0.25 | 0 | |
| ROSHAMBO2Target=IDH1, Mode=color2026.04 | 0.2 | 0 | |
| GeoDiff PEDTarget=KAT2A, Mode=2D2026.04 | 0 | 0 | |
| ROSHAMBO2Target=OPRK1, Mode=color2026.04 | 0 | 0 | |
| ROSHAMBO2Target=OPRK1, Mode=combination2026.04 | 0 | 0 | |
| GeoDiff PEDTarget=TP53, Mode=3D2026.04 | 0 | 0 | |
| GeoDiff PEDTarget=TP53, Mode=concat2026.04 | 0 | 0 |