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dc.contributor.authorZloh, Mire
dc.contributor.authorKirton, Stewart
dc.date.accessioned2018-10-17T15:04:19Z
dc.date.available2018-10-17T15:04:19Z
dc.date.issued2018-02-01
dc.identifier.citationZloh , M & Kirton , S 2018 , ' The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions ' , Future Medicinal Chemistry , vol. 10 , no. 4 , pp. 423–432 . https://doi.org/10.4155/fmc-2017-0151
dc.identifier.issn1756-8919
dc.identifier.urihttp://hdl.handle.net/2299/20715
dc.descriptionAccepted for publication in a future issue of Future Medicinal Chemistry.
dc.description.abstractThe research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative platforms. The evolution of computational approaches is driven by the essential criteria that a drug molecule has to fulfill, from the affinity to targets to minimal side effects while having adequate absorption, distribution, metabolism, and excretion (ADME) properties. A combination of ligand- and structure-based drug development approaches is already used to obtain consensus predictions of small molecule activities and their off-target interactions. Further integration of these methods into easy-to-use workflows informed by systems biology could realize the full potential of available data in the drug discovery and reduce the attrition of drug candidates.en
dc.format.extent10
dc.format.extent478216
dc.language.isoeng
dc.relation.ispartofFuture Medicinal Chemistry
dc.subjectcomputer-aided drug design
dc.subjectmolecular docking
dc.subjectoff-target interactions
dc.subjecttarget fishing
dc.subjectMolecular Medicine
dc.subjectPharmacology
dc.subjectDrug Discovery
dc.titleThe benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactionsen
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionPsychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit
dc.contributor.institutionCentre for Health Services and Clinical Research
dc.contributor.institutionCentre for Research into Topical Drug Delivery and Toxicology
dc.contributor.institutionNatural Product Chemistry and Drug Design
dc.contributor.institutionCentre for Research in Mechanisms of Disease and Drug Discovery
dc.contributor.institutionDepartment of Clinical, Pharmaceutical and Biological Science
dc.description.statusPeer reviewed
dc.date.embargoedUntil2019-01-30
dc.identifier.urlhttp://www.scopus.com/inward/record.url?scp=85042358859&partnerID=8YFLogxK
rioxxterms.versionofrecord10.4155/fmc-2017-0151
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue


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