Compare #781 — BiometalDB

{"N": 6}

Ground Truth

0.000

Single-lig

0.400

Sequential

+0.400

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 3}

#2 O=S1(=O)CC[N](c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)(->[Ru+2]2<-[n]3ccccc3-c3c... 0.197

#3 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5cccnc5c5c6ccc[n]5->[Ru+2]5(<-[n]7ccccc7-c7cccc[n]->... 0.053

#4 O=S1(=O)CCN(c2ccc(-c3nc4c5ccc[n](->[Ru+2]67(<-[n]8ccccc8-c8cccc[n]->68)<-[n]6ccc... 0.027

#5 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5cccnc5c5ncccc5c4[n]3->[Ru+2])cc2)CC1 0.011

#6 c1ccc(-c2cccc[n]2->[Ru+2]2<-[n]3ccccc3-c3cccc[n]->23)nc1 0.006

#7 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5(<-[n]6ccccc6-c6ccccn6)<-[n]... 0.003

#8 O=S1(=O)CCN(c2ccc(-c3nc4c5c(c6ncccc6c4[nH]3)N=C[CH]3[Ru+2][CH]53)cc2)CC1 0.000

#9 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3ccc[n]5->[Ru+2]6<-[cH]7cnc(c4[cH]->67)c35)cc2)... 0.000

#10 O=S1(=O)CCN(c2ccc(-c3[nH]c4c5cccnc5c5nc[cH]6->[Ru+2]7<-[cH]6c5c4[n]->73)cc2)CC1 0.000

#11 O=S1(=O)CCN(c2ccc3-c4[nH]c5c6cccnc6c6ncccc6c5[n]4->[Ru+2]4<-[cH]3[cH]->42)CC1 0.000

#12 c1ccc(-c2nc[cH]3->[Ru+]4<-[cH]2[cH]->43)nc1 0.000

#13 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2]5<-[cH]6ccnc(-c7ccccn7)[cH]->... 0.000

#14 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5c(ccc[n]5->[Ru+2](<-[n]5ccccc5-c5ccccn5)<-[n]5... 0.000

#15 O=S1(=O)CCN(c2ccc3-c4nc5c6cccnc6c6nc[cH]7->[Ru+2](<-[cH]2c3)<-[cH]7c6c5[nH]4)CC1 0.000

#16 [Ru+2]<-[cH]1cccnc1-c1ccccn1 0.000

#17 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5nc[cH](->[Ru+2])cc5c4[nH]3)cc2)CC1 0.000

#18 O=S1(=O)CCN(c2ccc3-c4nc5c6c[cH](->[Ru+2]7<-[cH]3[cH]->72)cnc6c2ncccc2c5[nH]4)CC1 0.000

#19 c1c[cH]2->[Ru+2]3<-[cH]4ccc(-c(n1)[cH]->32)nc4 0.000

#20 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2])c34)cc2)CC1 0.000

#21 c1c[cH]2->[Ru+2]3<-[cH]4ccnc(-c(c2)n1)[cH]->34 0.000

#22 [Ru+2]<-[cH]1ccnc(-c2ccccn2)c1 0.000

#23 O=S1(=O)CCN(c2ccc(-c3nc4c([nH]3)c3cccnc3c3ncc[cH](->[Ru+2]5<-[cH]6cnc(-c7ccccn7)... 0.000

#24 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2])c2)CC1 0.000

#25 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5nc[cH](->[Ru+2]6<-[cH]7ccnc(-c8ccccn8)[cH]->67... 0.000

#26 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2]3<-[cH]4cnc(-c5cccc... 0.000

#27 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH]3->[Ru+2](<-[cH]4cccnc4-c4cc... 0.000

#28 c1ccc(-c2cc[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccccn5)[cH]->34)cn2)nc1 0.000

#29 O=S1(=O)CCN(c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)[cH](->[Ru+2]3<-[cH]4ccnc(-c5ccc... 0.000

#30 c1ccc(-c2c[cH]3->[Ru+2](<-[cH]4cccnc4-c4ccccn4)<-[cH]3cn2)nc1 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 15}