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ResearchFormerly WizWand

Molecular Energy Prediction on Drugs (test)

959.94Energy (Hartrees)EGInterpolator
911.48621,238.549351,565.61251,892.67565Apr 5, 2026
Updated 7mo ago

Evaluation results

MethodLinks
EGInterpolatorSMILES=Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1, Block=Block 32026.04959.94
EGInterpolatorSMILES=Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1, Block=Block 22026.04960.027
EGInterpolatorSMILES=Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1, Block=Block 42026.04960.037
EGInterpolatorSMILES=Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1, Block=Block 12026.04960.062
GTSMILES=Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1, Block=GT2026.04960.102
EGInterpolatorSMILES=Cc1ccc(N[C@H]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C, Block=Block 32026.041,185.785
EGInterpolatorSMILES=Cc1ccc(N[C@H]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C, Block=Block 12026.041,185.837
EGInterpolatorSMILES=Cc1ccc(N[C@H]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C, Block=Block 22026.041,185.846
EGInterpolatorSMILES=Cc1ccc(N[C@H]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C, Block=Block 42026.041,185.854
GTSMILES=Cc1ccc(N[C@H]2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)cc1C, Block=GT2026.041,185.987
EGInterpolatorSMILES=CCOC(=O)[C@H]1C@HNC(=O)N[C@@]1(O)C(F)(F)F, Block=Block 42026.042,171.167
EGInterpolatorSMILES=CCOC(=O)[C@H]1C@HNC(=O)N[C@@]1(O)C(F)(F)F, Block=Block 32026.042,171.195
EGInterpolatorSMILES=CCOC(=O)[C@H]1C@HNC(=O)N[C@@]1(O)C(F)(F)F, Block=Block 22026.042,171.212
EGInterpolatorSMILES=CCOC(=O)[C@H]1C@HNC(=O)N[C@@]1(O)C(F)(F)F, Block=Block 12026.042,171.224
GTSMILES=CCOC(=O)[C@H]1C@HNC(=O)N[C@@]1(O)C(F)(F)F, Block=GT2026.042,171.285