AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-
10.1016/j.apsb.2021.01.018
- Author:
Qingqing DAI
1
;
Yuhang YAN
1
;
Xiangli NING
1
;
Gen LI
1
;
Junlin YU
1
;
Ji DENG
1
;
Lingling YANG
2
;
Guo-Bo LI
1
Author Information
1. Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Department of Medicinal Chemistry, West China School of Pharmacy, Sichuan University, Chengdu 610041, China.
2. College of Food and Bioengineering, Xihua University, Chengdu 610039, China.
- Publication Type:Journal Article
- Keywords:
AMPC, asian mouse phenotyping consortium;
AP, anchor pharmacophore;
AR, aromatic ring;
AUC, area under the curve;
Anchor pharmacophore;
BACE1, beta-secretase 1;
BRD4, bromodomain-containing protein 4;
CA, carbonic anhydrase;
CA2, carbonic anhydrase 2;
CDK2, cyclin-dependent kinase 2;
CTS, cathepsins;
CV, covalent bonding;
CatK, cathepsin K;
EF, enrichment factor;
EX, exclusion volume;
GA, genetic algorithm;
HA, hydrogen-bond acceptor;
HD, hydrogen-bond donor;
HIV-P, human immunodeficiency virus protease;
HIV1-P, human immunodeficiency virus type 1 protease;
HY, hydrophobic;
IDO1, indoleamine 2,3-dioxygenase 1;
IMP, imipenemase;
Indoleamine 2,3-dioxygenase;
LE, ligand efficiency;
MAPK14, mitogen-activated protein kinase 14;
MB, metal coordination;
MBL, metallo-β-lactamase;
MIC, minimum inhibitory concentration;
MMP, matrix metalloproteinase;
MMP13, matrix metallopeptidase 13;
Metallo-β-lactamase;
Metalloenzyme;
NDM, new delhi MBL;
NE, negatively charged center;
NP, without anchor pharmacophore features;
PO, positively charged center;
RMSD, root mean square deviation;
ROC curve, receiver operating characteristic curve;
ROCK1, rho-associated protein kinase 1;
RT, reverse transcriptase;
RTK, receptor tyrosine kinase;
SBL, serine beta lactamase;
SSEL, secondary structure element length;
STK, serine threonine kinase;
TDO, tryptophan 2,3-dioxygenase;
TDSS, torsion-driving systematic search;
TNKS2, tankyrase 2;
Tryptophan 2,3-dioxygenase;
VEGFR2, vascular endothelial growth factor receptor 2;
VIM, verona integron-encoded MBL;
Virtual screening
- From:
Acta Pharmaceutica Sinica B
2021;11(7):1931-1946
- CountryChina
- Language:English
-
Abstract:
We herein describe AncPhore, a versatile tool for drug discovery, which is characterized by pharmacophore feature analysis and anchor pharmacophore (
