On the Integration of In Silico Drug Design Methods for Drug Repurposing

被引：133

作者：

March-Vila, Eric ^{[1
]}

Pinzi, Luca ^{[1
]}

Sturm, Noe ^{[1
]}

Tinivella, Annachiara ^{[1
]}

Engkvist, Ola ^{[2
]}

Chen, Hongming ^{[2
]}

Rastelli, Giulio ^{[1
]}

机构：

[1] Univ Modena & Reggio Emilia, Dept Life Sci, Mol Modelling & Drug Design Lab, Modena, Italy

[2] AstraZeneca R&D Gothenburg, Discovery Sci Innovat Med & Early Dev Biotech Uni, Molndal, Sweden

来源：

FRONTIERS IN PHARMACOLOGY | 2017年 / 8卷

关键词：

drug repurposing; drug discovery; molecular modeling; chemogenomics; structure-based drug design; ligand-based drug design; machine learning; transcriptomics; LIGAND-BASED APPROACH; GENE-EXPRESSION; BINDING-SITES; PREDICTION; DISCOVERY; PHARMACOLOGY; POLYPHARMACOLOGY; IDENTIFICATION; INTERACTOME; INHIBITORS;

D O I：

10.3389/fphar.2017.00298

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Drug repurposing has become an important branch of drug discovery. Several computational approaches that help to uncover new repurposing opportunities and aid the discovery process have been put forward, or adapted from previous applications. A number of successful examples are now available. Overall, future developments will greatly benefit from integration of different methods, approaches and disciplines. Steps forward in this direction are expected to help to clarify, and therefore to rationally predict, new drug-target, target-disease, and ultimately drug-disease associations.

引用

页数：7

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