Compare #845 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 1}

#2 COc1cc2c(cc1OCC(=O)Nc1cc3cccnc3c3ncccc13)c(Nc1ccc(F)c(Cl)c1)nc[n]2->[Ru+2] 0.053

#3 COc1cc2c3cc1OCC(=O)Nc1cc4ccc[n](->[Ru+2]5(<-[n]2cnc3Nc2ccc(F)c(Cl)c2)<-[n]2cccc3... 0.021

#4 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1cc2cccnc2c2c1ccc[n]2->[Ru+2] 0.016

#5 COc1cc2c3cc1OCC(=O)Nc1cc4cccnc4c4c1ccc[n]4->[Ru+2](<-[n]2cnc3Nc1ccc(F)c(Cl)c1)(<... 0.001

#6 COc1cc2nc[n]3->[Ru+2]<-[O]=C(COc1cc2c3Nc1ccc(F)c(Cl)c1)Nc1cc2cccnc2c2ncccc12 0.000

#7 COc1cc2nc[n]3->[Ru+2]4<-[cH]5c(Nc3c2cc1OCC(=O)Nc1cc2cccnc2c2ncccc12)cc(Cl)c(F)[c... 0.000

#8 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1Nc2cc3cccnc3c3c2ccc[n]3->[Ru+2]<-[O]=1 0.000

#9 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

#10 COc1cc2ncnc3Nc4cc(Cl)c(F)[cH]5->[Ru+2](<-[cH]45)<-[n]4cccc5cc(NC(=O)COc1cc32)c1c... 0.000

#11 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2]<-[cH]3c12 0.000

#12 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)[NH](->[Ru+2])c1cc2cccnc2c2ncccc12 0.000

#13 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1cc2cccnc2c2nc[cH]3->[Ru+2](<-[cH]3c1... 0.000

#14 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2ccc3cccnc3c21 0.000

#15 COc1cc2ncnc3Nc4cc(Cl)c(F)[cH]5->[Ru+2](<-[cH](c1OCC(=O)Nc1cc6cccnc6c6ncccc16)c32... 0.000

#16 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2[cH]2->[Ru+2]3<-[cH]4cnc5c6ncccc6c(NC(=O)COc12)cc... 0.000

#17 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2[cH](->[Ru+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)c1O... 0.000

#18 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1c2c3nc[cH]4->[Ru+2](<-[cH]1c1cccnc31... 0.000

#19 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[cH]->23)c1O... 0.000

#20 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1cc2c3nc[cH]4->[Ru+2](<-[cH]5ccnc3c15... 0.000

#21 COc1cc2ncnc3Nc4ccc(F)c(Cl)[cH]4->[Ru+2]4<-[cH]5cnc6c7ncccc7cc(NC(=O)COc1cc32)c6[... 0.000

#22 COc1cc2ncnc3Nc4cc(Cl)c(F)c[cH]4->[Ru+2]4<-[cH]5cnc6c7ncccc7cc(NC(=O)COc1cc32)c6[... 0.000

#23 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3c4cccnc... 0.000

#24 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1cc2c[cH]3->[Ru+2]4<-[cH]5cnc(c2nc3)c... 0.000

#25 COc1cc2ncnc(Nc3ccc(F)c(Cl)[cH]3->[Ru+2]3<-[cH]4c5cccnc5c5ncccc5[cH]->34)c2cc1OCC... 0.000

#26 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1c2cccnc2c2ncccc2[cH]1->[Ru+2] 0.000

#27 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#28 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1cc2c(nc[cH]3->[Ru+2](<-[cH]4cc5cccnc... 0.000

#29 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)Nc1cc2c(ncc[cH]2->[Ru+2]2<-[cH]3cnc4c5n... 0.000

#30 COc1cc2ncnc(Nc3ccc(F)c(Cl)[cH]3->[Ru+2])c2cc1OCC(=O)Nc1cc2cccnc2c2ncccc12 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 12}