Compare #57 — BiometalDB

{"S": 1, "O": 2, "N": 2}

Ground Truth

0.000

Single-lig

0.273

Sequential

+0.273

Δ Sequential

Single-ligand (v1) — 173 candidates

Pred: {"S": 2}

#2 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1 0.988

#2 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1 0.980

#2 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1<-[n]1cc([N+](=O)[O-])n(CCO)c1C 0.810

#2 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1(<-[n]1cc([N+](=O)[O-])n(CCO)c1C)<-[n]1cc([N+]... 0.880

#3 Cc1n(CCO)c([N+](=O)[O-])c[n]1->[Ru+2] 0.977

#3 CCS1CCS(CC)=[O]->[Ru+2]<-[O]=1 0.140

#3 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-12<-[OH]CCn1c([N+](=O)[O-])c[n]->2c1C 0.510

#3 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-12(<-[OH]CCn1c([N+](=O)[O-])c[n]->2c1C)<-[n]1cc... 0.820

#4 Cc1n(CCO)c([N+](=O)[O-])c[n]1->[Ru+2]<-[n]1cc([N+](=O)[O-])n(CCO)c1C 0.617

#4 CCS(=O)CCS(CC)=[O]->[Ru+2] 0.000

#4 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12[O][N+](=O)c1c[n]->2c(C)n1CCO 0.390

#4 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12([O][N+](=O)c1c[n]->2c(C)n1CCO)<-[n]1cc([N+](=... 0.340

#5 CCS1CCS(CC)=[O]->[Ru+2]<-[O]=1 0.183

#5 CCS(=O)CC[S](=O)(->[Ru+2])CC 0.000

#5 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-1[O][N+](=O)c1cnc(C)n1CCO 0.090

#5 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-1([O][N+](=O)c1cnc(C)n1CCO)<-[n]1cc([N+](=O)[O-]... 0.060

#6 Cc1n2CC[OH]->[Ru+2]<-[n]1cc2[N+](=O)[O-] 0.090

#6 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1<-[O-][N+](=O)c1cnc(C)n1CCO 0.050

#6 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1(<-[O-][N+](=O)c1cnc(C)n1CCO)<-[n]1cc([N+](=O)... 0.050

#7 Cc1n(CCO)c2[N+](=O)[O][Ru+]<-[n]1c2 0.032

#7 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1<-[O]=[N+]([O-])c1cnc(C)n1CCO 0.020

#7 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1(<-[OH]CCn1c([N+](=O)[O-])cnc1C)<-[n]1cc([N+](... 0.040

#8 Cc1n(CCO)c([N+](=O)[O-])c[n]1->[Ru+]1[O][N+](=O)c2c[n]->1c(C)n2CCO 0.011

#8 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1<-[OH]CCn1c([N+](=O)[O-])cnc1C 0.020

#8 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12([O][N+](=[O]->2)c1cnc(C)n1CCO)<-[n]1cc([N+](=... 0.010

#9 CCS(=O)CCS(CC)=[O]->[Ru+2] 0.005

#9 CC[S]1(=O)CC[S](=O)(CC)->[Ru+]<-12[O][N+](=[O]->2)c1cnc(C)n1CCO 0.020

#9 CC[S]1(=O)CC[S](=O)(CC)->[Ru+2]<-1(<-[O]=[N+]([O-])c1cnc(C)n1CCO)<-[n]1cc([N+](=... 0.010

#10 CCS(=O)CC[S](=O)(->[Ru+2])CC 0.004

#11 Cc1ncc([N+](=O)[O][Ru+])n1CCO 0.002

#12 Cc1ncc([N+](=O)[O][Ru+]<-[n]2cc([N+](=O)[O-])n(CCO)c2C)n1CCO 0.002

#13 Cc1ncc([N+](=O)[O-])n1CC[OH]->[Ru+2]<-[n]1cc([N+](=O)[O-])n(CCO)c1C 0.001

#14 Cc1ncc([N+](=O)[O-])n1CC[OH]->[Ru+2] 0.001

#15 Cc1ncc([N+](=O)[O-]->[Ru+2])n1CCO 0.001

#16 Cc1ncc([N+]2[O][Ru+]<-[O]=2)n1CCO 0.000

#17 Cc1ncc([N+]([O-])=[O]->[Ru+2])n1CCO 0.000

#18 Cc1ncc([N+](=O)[O][Ru][O][N+](=O)c2cnc(C)n2CCO)n1CCO 0.000

Sequential multi-lig (v2) — 173 candidates

Pred: {"S": 6, "N": 3}