Computational Approaches to Target Fishing and Ligand Profiling

被引：4

作者：

Rognan, Didier ^{[1
]}

机构：

[1] Univ Strasbourg, CNRS, UMR7200, Lab Innovat Therapeut, F-67400 Illkirch Graffenstaden, France

来源：

THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY: THE FIRST DECADE OF THE SECOND MILLENNIUM | 2012年 / 1456卷

关键词：

chemogenomics; drug design; ligand; selectivity; PROTEIN-COUPLED-RECEPTORS; DRUGGABLE BINDING-SITES; CHEMOGENOMICS APPROACH; SC-PDB; DRUGS; SPACE; IDENTIFICATION; VALIDATION; DISCOVERY; CONSTITUENTS;

D O I：

10.1063/1.4730655

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The explosion of publicly available bioactivity data has fostered the development of computational methods to predict target-ligand interactions at a very large scale. This survey will review all possible approaches from ligand-centric methods to target-ligand structural methods. Depending on the target and the context, strengths and limitations of herein present approaches are critically discussed.

引用

页码：157 / 164

页数：8

共 50 条

[21] Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods
Wale, Nikil
Karypis, George
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (10) : 2190 - 2201
[22] Identification of the Molecular Mechanisms of Peimine in the Treatment of Cough Using Computational Target Fishing
Zhang, Lihua
Cui, Mingchao
Chen, Shaojun
MOLECULES, 2020, 25 (05):
[23] Photochemical Fishing Approaches for Identifying Target Proteins and Elucidating the Structure of a Ligand-binding Region Using Carbene-generating Photoreactive Probes
Yutaka Sadakane
Yasumaru Hatanaka
Analytical Sciences, 2006, 22 : 209 - 218
[24] Photochemical fishing approaches for identifying target proteins and elucidating the structure of a ligand-binding region using carbene-generating photoreactive probes
Sadakane, Y
Hatanaka, Y
ANALYTICAL SCIENCES, 2006, 22 (02) : 209 - 218
[25] Trends in application of advancing computational approaches in GPCR ligand discovery
Zhu, Siyu
Wu, Meixian
Huang, Ziwei
An, Jing
EXPERIMENTAL BIOLOGY AND MEDICINE, 2021, 246 (09) : 1011 - 1024
[26] Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review
Dickson, Alex
Tiwary, Pratyush
Vashisth, Harish
CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2017, 17 (23) : 2626 - 2641
[27] Computational approaches to ligand design against polymorphic targets.
Zauhar, RJ
Moyna, G
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U697 - U698
[28] Theoretical and computational approaches to ligand-based drug discovery
Favia, Angelo D.
FRONTIERS IN BIOSCIENCE-LANDMARK, 2011, 16 : 1276 - 1290
[29] In silico target fishing and pharmacological profiling for the isoquinoline alkaloids of Macleayacordata (Bo Luo Hui)
Qifang Lei
Haibo Liu
Yong Peng
Peigen Xiao
Chinese Medicine, 10
[30] Target fishing and drug repurposing for pancreatic ductal adenocarcinoma: An integrated bioinformatic and computational approach
Nair, Gouri
Shaju, Aina
Viswam, Subeesh Kulangara
PHARMACOEPIDEMIOLOGY AND DRUG SAFETY, 2022, 31 : 119 - 119

← 1 2 3 4 5 →