Abstract
Prediction of polypharmacology of known drugs and new molecules against selected multiple targets is highly useful for finding new therapeutic applications of existing drugs (drug repositioning) and for discovering multi-target drugs with improved therapeutic efficacies by collective regulations of primary therapeutic targets, compensatory signalling and drug resistance mechanisms. In this review, we describe recent progresses in exploration of in-silico methods for predicting polypharmacology of known drugs and new molecules by means of structure-based (molecular docking, binding- site structural similarity, receptor-based pharmacophore searching), expression-based (expression profile/signature similarity disease-drug and drug-drug networks), ligand-based (similarity searching, side-effect similarity, QSAR, machine learning), and fragment-based approaches that have shown promising potential in facilitating drug repositioning and the discovery of multi-target drugs.
Keywords: Computer aided drug design, drug discovery, drug repositioning, gene expression, multi-target, network pharmacology, systems pharmacology, virtual screening
Current Medicinal Chemistry
Title:Predicting Targeted Polypharmacology for Drug Repositioning and Multi- Target Drug Discovery
Volume: 20 Issue: 13
Author(s): X. Liu, F. Zhu, X. H. Ma, Z. Shi, S. Y. Yang, Y. Q. Wei and Y. Z. Chen
Affiliation:
Keywords: Computer aided drug design, drug discovery, drug repositioning, gene expression, multi-target, network pharmacology, systems pharmacology, virtual screening
Abstract: Prediction of polypharmacology of known drugs and new molecules against selected multiple targets is highly useful for finding new therapeutic applications of existing drugs (drug repositioning) and for discovering multi-target drugs with improved therapeutic efficacies by collective regulations of primary therapeutic targets, compensatory signalling and drug resistance mechanisms. In this review, we describe recent progresses in exploration of in-silico methods for predicting polypharmacology of known drugs and new molecules by means of structure-based (molecular docking, binding- site structural similarity, receptor-based pharmacophore searching), expression-based (expression profile/signature similarity disease-drug and drug-drug networks), ligand-based (similarity searching, side-effect similarity, QSAR, machine learning), and fragment-based approaches that have shown promising potential in facilitating drug repositioning and the discovery of multi-target drugs.
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Cite this article as:
Liu X., Zhu F., H. Ma X., Shi Z., Y. Yang S., Q. Wei Y. and Z. Chen Y., Predicting Targeted Polypharmacology for Drug Repositioning and Multi- Target Drug Discovery, Current Medicinal Chemistry 2013; 20 (13) . https://dx.doi.org/10.2174/0929867311320130005
DOI https://dx.doi.org/10.2174/0929867311320130005 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |

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