Compare #683 — BiometalDB

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

Ground Truth

0.286

Single-lig

0.000

Sequential

-0.286

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 Fc1cc2ccccc2cc1Oc1ccc2c(c1)[n]1->[Ir+3]3<-[n]4cccc5c4c4ncccc4c(c51)[n]->32 0.000

#3 Fc1cc2ccccc2cc1Oc1cc2c3nc4c5cccnc5c5ncccc5c4[n]2->[Ir+3]2<-[cH]1[cH]->23 0.000

#4 Fc1cc2c3cc[cH]4->[Ir+3](<-[cH]24)<-[n]2cccc4c5nc6cc(Oc1c3)ccc6nc5c1cccnc1c42 0.000

#5 Fc1cc2ccccc2cc1Oc1ccc2nc3c4cccnc4c4nc[cH](->[Ir+3])cc4c3nc2c1 0.000

#6 Fc1cc2ccccc2cc1Oc1ccc2nc3c4cccnc4c4ncc[cH](->[Ir+3])c4c3nc2c1 0.000

#7 Fc1cc2ccccc2[cH]2->[Ir+3]3<-[cH]4cnc5c6ncccc6c6nc7ccc(Oc12)cc7nc6c5[cH]->34 0.000

#8 Fc1cc2ccccc2cc1Oc1ccc2nc3c4nc2[cH]1->[Ir+3]1<-[cH]2cnc(c5ncccc54)c3[cH]->12 0.000

#9 Fc1cc2c3cc[cH]4->[Ir+3](<-[cH]5ccnc6c7ncccc7c7nc8cc(Oc1c3)ccc8nc7c65)<-[cH]24 0.000

#10 Fc1cc2c3cc[cH]4->[Ir+3](<-[cH]5c(Oc1c3)ccc1nc3c6cccnc6c6ncccc6c3nc15)<-[cH]24 0.000

#11 Fc1cc2ccccc2cc1Oc1ccc2nc3c4cccnc4c4ncccc4c3[n](->[Ir+3]3<-[cH]4c[c-]c5c6ncccc6cc... 0.000

#12 [c-]1c2c3ncccc3[cH]3->[Ir+3]4<-[cH]1ccc2[cH]->43 0.000

#13 Fc1cc2c3cc[cH]4->[Ir+3](<-[cH]3c1Oc1ccc3nc5c6cccnc6c6ncccc6c5nc3c1)<-[cH]24 0.000

#14 Fc1cc2c[cH]3->[Ir+3]4<-[cH]5c(Oc1cc2c[cH]->43)ccc1nc2c3cccnc3c3ncccc3c2nc15 0.000

#15 Fc1cc2ccccc2cc1Oc1cc2nc3c4cccnc4c4ncccc4c3nc2[cH]2->[Ir+3](<-[cH]12)<-[n]1cccc2c... 0.000

#16 [c-]1cccc2c1c1ncccc1[cH]1->[Ir+3](<-[cH]21)<-[n]1cccc2ccc3ccc[c-]c3c21 0.000

#17 [c-]1c2c3c[cH](->[Ir+3]4<-[cH]1[cH]->4c3)c1cccnc21 0.000

#18 Fc1cc2ccccc2[cH](->[Ir+3]2<-[cH]3c4ccc[c-]c4c4ncccc4[cH]->23)c1Oc1ccc2nc3c4cccnc... 0.000

#19 Fc1cc2c[cH](->[Ir+3]3<-[cH]4c5ccc[c-]c5c5ncccc5[cH]->34)ccc2cc1Oc1ccc2nc3c4cccnc... 0.000

#20 Fc1cc2ccccc2cc1Oc1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ir+3](<-[cH]4cc5cccnc5c5[c-... 0.000

#21 Fc1cc2ccccc2cc1Oc1ccc2nc3c4c[cH](->[Ir+3]5<-[cH]6cnc7c8[c-]cccc8ccc7[cH]->56)cnc... 0.000

#22 Fc1c(Oc2ccc3nc4c5cccnc5c5ncccc5c4nc3c2)cc2ccccc2[cH]1->[Ir+3]1<-[cH]2cnc3c4[c-]c... 0.000

#23 Fc1cc2c[cH]3->[Ir+3](<-[cH]4cc[c-]c5c6ncccc6ccc54)<-[cH]3cc2cc1Oc1ccc2nc3c4cccnc... 0.000

#24 Fc1cc2ccccc2cc1Oc1cc2nc3c4cccnc4c4ncccc4c3nc2[cH](->[Ir+3]2<-[cH]3c[c-]c4c5ncccc... 0.000

#25 Fc1cc2ccccc2cc1Oc1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ir+3](<-[cH]4cc5ccc[c-]c5c5... 0.000

#26 Fc1cc2ccccc2cc1Oc1cc2nc3c4cccnc4c4ncccc4c3nc2[cH]2->[Ir+3](<-[cH]3ccnc4c5[c-]ccc... 0.000

#27 Fc1cc2ccccc2cc1Oc1cc2nc3c4cccnc4c4ncccc4c3nc2[cH]2->[Ir+3](<-[cH]3cnc4c(ccc5ccc[... 0.000

#28 [c-]1cccc2c[cH](->[Ir+3]3<-[cH]4c5ccc[c-]c5c5ncccc5[cH]->34)c3cccnc3c12 0.000

#29 [c-]1cccc2ccc3c[cH](->[Ir+3]4<-[cH]5c6ccc[c-]c6c6ncccc6[cH]->45)cnc3c12 0.000

#30 Fc1cc2c[cH]3->[Ir+3](<-[cH]4c[c-]c5c(ccc6cccnc65)c4)<-[cH]3cc2cc1Oc1ccc2nc3c4ccc... 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"S": 7}