DrugGen

Introduction

We evaluated the molecular generation methods and generated molecules using PoseBusters[paper]. Considering that PoseBusters is also suitable for evaluating molecular docking methods, we only retained indicators that may have reference significance in molecular generation and displayed all evaluation results on this page.

Section 1: An Overview of PoseBusters

Section 2: PoseBusters Filter Waterfall

The moleculars that cannot be Kekuleized have been excluded.

Section 3: Detailed Test Result Search

id smiles method pdb id PB valid mol pred loaded mol true loaded mol cond loaded sanitization all atoms connected bond lengths bond angles internal steric clash aromatic ring flatness double bond flatness internal energy protein ligand maximum distance minimum distance to protein minimum distance to organic cofactors minimum distance to inorganic cofactors minimum distance to waters volume overlap with protein volume overlap with organic cofactors volume overlap with inorganic cofactors volume overlap with waters
66901 CCN.O=C(CC(CO)c1ccc(O)c(O)c1)Nc1cc(C(O)C(F)(F)OF)ccc1O TargetDiff 4UCC ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66902 NC=COC1=CC(=NCC=CC[C@@H]2C=CC(N)C=C2N)[C@@H](O)C=C1 TargetDiff 4UCC ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66903 CP(CC=P)(SCl)([SH]1PP(P=P)[SH]1CCl)P(=O)(S)OO TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66904 CP[PH](P)(NN)SCP TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66905 C[SH](NS(O)(CP)OSP)[PH](=P)P TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66906 CS1(N)N[SH]([SH](C=S)NN)SS1(SS)N(O)SN=O TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66907 C[SH](Cl)NP(ON)OCSC1SS(Cl)(N=O)P2P(P)NC[SH]1S2=N TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66908 C=[PH](P(N)(=O)CN)S(F)(P)ONOC TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66909 CP1C(PF)[SH](OO)P1C(N)CCN TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66910 C=[PH](P)NNC1[SH](P(C)N)[SH]2[SH](C)[PH]1(P)S2(CF)NF TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66911 C[SH](S)[SH](Cl)PSS(CCO)(C[SH](NN)PO)S(N)=O TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66912 CC(Cl)C(NO)[SH](P)CPN TargetDiff 1AI4 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66913 N=C(NN)c1ccccc1 TargetDiff 5MN1 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66914 COC=O.NC(N)=NC1=C(N)C(C2C=CCC=C2)=CCCC1 TargetDiff 5MN1 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66915 CCN(CC(=O)NCN)C1=CC(S(O)(O)O)C=CC1 TargetDiff 5MN1 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

66901 to 66915 of 73725 items. Total 4915 pages.