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
65251 CC[SH]1(C)(OON)NOP(C)N1 TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65252 N=[PH](PF)PN(N)NF TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65253 CN(P[SH](OS)P(N)F)C(C)(C=N)N(S)[PH](=N)NN TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65254 CSP[PH](F)(OO)C(=S)[SH](C)[SH]1PS2(C(O)P(C)(C)(C)Cl)P(N)P1[SH]2(O)(NO)ON TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65255 C=CCS(C)(N)O[SH](SC)P(N)OPOS(C=NO)(OP)P(N)P TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65256 N=CS(CCN)(CS(N)(O)O)[SH](F)F TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65257 C=PP(P)SP[SH]=O TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65258 C#CC(N)[SH](CSP(O)O)S(N)(Cl)S(O)(NP(F)P(N)O)[SH]1N(C)ON1PF TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65259 CS1(P)N[SH]2NON[SH]2SS(ON)(S(=N)SSN)[SH]1N=O TargetDiff 3KC1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65260 OCC1OC2=CC(Cl)=CC3c4cccc5c4CC4C(C=N5)CCC1(O)C4C23 TargetDiff 5I3V ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65261 CC1=CCC2CC1C1=CCNC(C)C3OC(CC13)C1C=CCC=C1C(O)(CC1C(c3ccccc3)CC(O)C1CS)CC(O)C2N TargetDiff 5I3V ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65262 CC1CC(O)C(O)CN(C)C(=O)NC2=CCC=C(C2)CC2=NC(=O)C(=C(CO)C2)CC(=O)N1 TargetDiff 5I3V ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65263 CC1=NC(=N)N=C2C1=NC(OC(C)CC(C)C(=O)O)=NC2C TargetDiff 5I3V ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65264 COC1=CC2ON3CCN(OC)C3C(=O)NC2C(N)C1 TargetDiff 5I3V ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65265 C[C@@H](CO)[C@@H]1NC(=C(N=C2C[C@]3(C)CN(C(=O)O)C4=CC=CC(=N2)[C@H]43)C2CCC2)N2C[C@@H]([C@@H](N)CC3CCCC3)COC[C@@H]12 TargetDiff 5I3V ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65251 to 65265 of 73725 items. Total 4915 pages.