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Systems approaches to polypharmacology and drug discovery
2010
Current opinion in drug discovery & development
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Polypharmacology for complex diseases is likely to involve multiple drugs acting on distinct targets that are part of a network regulating physiological responses. ...
An important area of integration between systems biology and drug discovery is the concept of polypharmacology: the treatment of diseases by modulating more than one target. ...
Acknowledgments The authors thank Seth Berger and Sherry Jenkins for help with analyzing the drug target data presented in Figure 2 . ...
pmid:20443163
pmcid:PMC3068535
fatcat:6prsqmgdcfghdnqesexm3rdpz4
Structural and Functional View of Polypharmacology
[article]
2016
bioRxiv
pre-print
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Protein domains mediate drug-protein interactions and this effect can explain drug polypharmacology. ...
In this study, we associate polypharmacological drugs with CATH functional families, a type of protein domain and we use the network properties of these druggable protein families to analyse their relationships ...
We propose that CATH-FunFams are a reasonable annotation level for studying the drug-target interactions of polypharmacological drugs, offering valuable insights into possible drug polypharmacology with ...
doi:10.1101/044289
fatcat:6deatkwl2bcufax4g5ds5ydwf4
Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data
2010
BMC Bioinformatics
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Chem2Bio2RDF by aggregating data from multiple chemogenomics repositories that is cross-linked into Bio2RDF and LODD. ...
We demonstrate the utility of Chem2Bio2RDF in investigating polypharmacology, identification of potential multiple pathway inhibitors, and the association of pathways with adverse drug reactions. ...
Through integrated and intelligent data mining, this information could provide important insights into the complex functions of biological systems and the actions of chemical compounds or drugs on these ...
doi:10.1186/1471-2105-11-255
pmid:20478034
pmcid:PMC2881087
fatcat:zn64ucchfrbllgsxg4dmdgxhja
Polypharmacology and supercomputer-based docking: opportunities and challenges
2014
Molecular Simulation
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Polypharmacology has the potential to greatly benefit drug repurposing, bringing existing pharmaceuticals on the market to treat different ailments quicker and more affordably than developing new drugs ...
Polypharmacology, the ability of drugs to interact with multiple targets, is a fundamental concept of interest to the pharmaceutical industry in its efforts to solve the current issues of the rise in the ...
new insights into drug targets. ...
doi:10.1080/08927022.2014.899699
fatcat:p4qlkalpoffbtj6uw67fgjwte4
Chemogenomics knowledgebased polypharmacology analyses of drug abuse related G-protein coupled receptors and their ligands
2014
Frontiers in Pharmacology
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To fully explore the molecular interaction networks that underlie DA and to effectively modulate the GPCRs in these networks with small molecules for DA treatment, we built a drug-abuse domain specific ...
Finally, the polypharmacology effects of GPCRs-targeted medicines for DA treatment were investigated and such effects can be exploited for the development of drugs with polypharmacophore for DA intervention ...
Authors would also like to acknowledge the collaboration support from the National Natural Science Foundation of China (NSFC21202201) (Qin Ouyang), and from Science and Technological Program for Dongguan's ...
doi:10.3389/fphar.2014.00003
pmid:24567719
pmcid:PMC3915241
fatcat:gzm2i2o4vfgltfszll65bwvml4
A simple mathematical approach to the analysis of polypharmacology and polyspecificity data
2017
F1000Research
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Moya-García AA, Ranea JA: Insights into polypharmacology from drug-domain associations. Bioinformatics. 2013; 29(16): 1934-1937. PubMed Abstract | Publisher Full Text 42. ...
Sturm N, Desaphy J, Quinn RJ, et al.: Structural insights into the molecular basis of the ligand promiscuity. J Chem Inf Model. 2012; 52(9): 2410-2421. PubMed Abstract | Publisher Full Text 47. ...
Martin Vogt, both from Department of Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universität in Bonn, Germany, for a number of useful comments regarding this work. ...
doi:10.12688/f1000research.11517.1
pmid:28690829
pmcid:PMC5482344
fatcat:c3sz3e2m3fhzndkwzyclhjufnm
Drug-target and disease networks: polypharmacology in the post-genomic era
2013
In Silico Pharmacology
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With the growing understanding of complex diseases, the focus of drug discovery has shifted away from the wellaccepted "one target, one drug" model, to a new "multi-target, multi-drug" model, aimed at ...
An emerging paradigm of polypharmacology in the postgenomic era is that drug, target and disease spaces can be correlated to study the effect of drugs on different spaces and their interrelationships can ...
Acknowledgement Authors appreciate great help from LBB's members during their course of study. ...
doi:10.1186/2193-9616-1-17
pmid:25505661
pmcid:PMC4230718
fatcat:daaturwzxzdsdlkkgefqwsjrom
Curation and Analysis of Multitargeting Agents for Polypharmacological Modeling
2014
Journal of Chemical Information and Modeling
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The present study provides more insight of drug multitargeting and is particularly useful for polypharmacology modeling. ...
In drug discovery and development, the conventional "single drug, single target" concept has been shifted to "single drug, multiple targets"--a concept coined as polypharmacology. ...
These data will provide new insights for off-target identification and polypharmacological agent design. A flowchart illustrating the data curation is provided in Figure 1 . ...
doi:10.1021/ci500092j
pmid:25133604
pmcid:PMC4170814
fatcat:klm7c3onbfe4lfaknexbb5os4e
Structural and Functional View of Polypharmacology
2017
Scientific Reports
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Protein domains mediate drug-protein interactions and this principle can guide the design of multitarget drugs i.e. polypharmacology. ...
association with drug side effects. ...
Our drug to CATH-FunFams mapping also yields insights into the adverse side effects associated with sunitinib-a receptor tyrosine kinase inhibitor used in the treatment of renal cell carcinoma and other ...
doi:10.1038/s41598-017-10012-x
pmid:28860623
pmcid:PMC5579063
fatcat:dk2lwyeekbcaxmof2sptw7zedu
PubChem applications in drug discovery: a bibliometric analysis
2014
Drug Discovery Today
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PubChem supports drug discovery in many aspects such as lead identification and optimization, compound-target profiling, polypharmacology studies and unknown chemical identity elucidation. ...
growing PubChem resource with its public availability offers support and great opportunities for the interrogation of pharmacological mechanisms and the genetic basis of diseases, which are vital for drug ...
systems to gain insights into drug polypharmacology study that could be helpful to future drug design [18] [19] [20] . ...
doi:10.1016/j.drudis.2014.08.008
pmid:25168772
pmcid:PMC4252728
fatcat:ht66r6b2h5bcpjh4m74mhspvjm
Recent Advances in Multi-Task QSAR Modeling for Drug Design
2015
Pharmaceutical Sciences
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Computer-aided drug design may provide a massive scope to reduce the overall duration as well as the expenditure associated with drug discovery. ...
However, for several diseases the availability of a data is less and developed models on the available data may not be able to provide detailed insight into structural requirements of the molecules for ...
doi:10.15171/ps.2015.33
fatcat:unuyiprghjawplldqerx4db5k4
Artificial intelligence in drug development: clinical pharmacologist perspective
2019
Translational and Clinical Pharmacology
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The AI drug discovery process will have better performance with collaboration with domain experts who have insight into target product profile (TPP) and label driven drug development. ...
In drug discovery, if AI is properly trained with optimal data, it can provide insight into a new molecule to target, complex metabolic pathways of a compound, and predict toxicity. ...
doi:10.12793/tcp.2019.27.3.87
pmid:32055587
pmcid:PMC6989241
fatcat:ygaadmnou5cddanv3vb3maxc3u
ToxEvaluator: an integrated computational platform to aid the interpretation of toxicology study-related findings
2016
Database: The Journal of Biological Databases and Curation
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The user enters compound and target identifiers, and selects adverse event descriptors from a safety lexicon and mapped MeSH disease terms. ...
Attempts are frequently made to investigate adverse findings from preclinical toxicology studies in order to better understand underlying toxicity mechanisms. ...
Functionally, it is involved in the uptake of a number of endogenous (e.g. bilirubin) and small-molecule drugs from the blood into the hepatocytes of the liver. ...
doi:10.1093/database/baw062
pmid:27161010
pmcid:PMC4860628
fatcat:vtlf6jn6tnhufe2kffoazmz64i
Data driven polypharmacological drug design for lung cancer: analyses for targeting ALK, MET, and EGFR
2017
Journal of Cheminformatics
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Both EGFR and ALK represent sources of primary oncogenic lesions, while drug resistance arises from MET amplification and EGFR mutation. ...
These are not typically encoded into molecular mechanics force fields. ...
For drug polypharmacology design purposes, it may be advantageous to enhance recognition of correlated sensitivities to ligand variation. ...
doi:10.1186/s13321-017-0229-8
pmid:29086093
pmcid:PMC5496928
fatcat:vtxsrhrtavcezms6fjjaeckvhe
Drug repurposing improves disease targeting 11-fold and can be augmented by network module targeting, applied to COVID-19
2021
Scientific Reports
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Moreover, our results highlight that drug repurposing is more dependent on target proteins being shared between diseases than on polypharmacological properties of drugs. ...
drug being increased from 134 to 167 after extending the drug targets with their high confidence first neighbors. ...
Acknowledgements The project that gave rise to these results received support for a fellowship from Fundación Margit y Folke Pehrzon. ...
doi:10.1038/s41598-021-99721-y
pmid:34667255
pmcid:PMC8526804
fatcat:qjxumuhilzhxvpgnrzmaprxlsu
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