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
71116 O=C(O)C1C(=O)Nc2ccccc2C(C2C=CCC=C2)C2CN3CCC=C4C=CCC(=C43)CC12 TargetDiff 5IE1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71117 CCN(CCC1CC2CC3C=CCC=C3C3C4OCC(C5=NC=CC(OC(=O)NCO)C5C)N4C1N23)C(CN)C(O)C(C)O TargetDiff 5IE1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71118 CCC1CN(S(=O)O)CC2=CC=CC(N)C(=C2)CC(O)C1C(CO)OC1CCOc2ccccc21 TargetDiff 5IE1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71119 CC1=CCC=CC1N1C2=C3C(C=CC(C)=N2)C(C)CCCN(C)CCC31 TargetDiff 5IE1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71120 CN[C@H](C(O)=C(O)CO)[C@H](COC(O)(O)CN)CN(c1ccc(C)cc1)[C@@H](C)C1C=CCC=C1 TargetDiff 5IE1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71121 CC(C[SH]=O)CS(C)(N)P(N)(O)(OP=S)[SH](O)PPNPCNO TargetDiff 3W83 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71122 NNN[PH](F)(P)P(N)F TargetDiff 3W83 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71123 CC(O[SH](CO)(NO)(OP)OP(=O)(O)F)S(C)(N)P TargetDiff 3W83 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71124 CS1(S(O)(F)Cl)PPC1CSOPON TargetDiff 3W83 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71125 NP(P=S)S[SH](N)N(P=P)SSCl TargetDiff 3W83 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71126 CSC(F)(SOO)C(CC(=N)F)NN TargetDiff 3W83 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71127 C[SH]1(P)(NS(N)=O)N([SH]=O)S(S)(NON)S[SH]1S(N)(N)S TargetDiff 3W83 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71128 CP(P[SH]=O)[SH](P)P TargetDiff 3W83 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71129 C[C@H]1CC(=NCC[C@@H](O)C[C@H](O)C(N)=O)C2N=C(NCO[C@@H]3CN4C[C@H](N5OC[C@H]6O[C@]5(O)CO[C@H]6OP(=O)(O)O)O[C@@H]34)CN=C21 TargetDiff 6FHK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
71130 CC(CCCOC(N1CN2C(=N)N=C3N=NC1=C32)C1(O)CCO1)C(=O)NP(=O)(O)O TargetDiff 6FHK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

71116 to 71130 of 73725 items. Total 4915 pages.