dc.contributor.author | Zloh, Mire | |
dc.contributor.author | Kirton, Stewart | |
dc.date.accessioned | 2018-10-17T15:04:19Z | |
dc.date.available | 2018-10-17T15:04:19Z | |
dc.date.issued | 2018-02-01 | |
dc.identifier.citation | Zloh , 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.issn | 1756-8919 | |
dc.identifier.uri | http://hdl.handle.net/2299/20715 | |
dc.description | Accepted for publication in a future issue of Future Medicinal Chemistry. | |
dc.description.abstract | The 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.extent | 10 | |
dc.format.extent | 478216 | |
dc.language.iso | eng | |
dc.relation.ispartof | Future Medicinal Chemistry | |
dc.subject | computer-aided drug design | |
dc.subject | molecular docking | |
dc.subject | off-target interactions | |
dc.subject | target fishing | |
dc.subject | Molecular Medicine | |
dc.subject | Pharmacology | |
dc.subject | Drug Discovery | |
dc.title | The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions | en |
dc.contributor.institution | School of Life and Medical Sciences | |
dc.contributor.institution | Psychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit | |
dc.contributor.institution | Centre for Health Services and Clinical Research | |
dc.contributor.institution | Centre for Research into Topical Drug Delivery and Toxicology | |
dc.contributor.institution | Natural Product Chemistry and Drug Design | |
dc.contributor.institution | Centre for Research in Mechanisms of Disease and Drug Discovery | |
dc.contributor.institution | Department of Clinical, Pharmaceutical and Biological Science | |
dc.description.status | Peer reviewed | |
dc.date.embargoedUntil | 2019-01-30 | |
dc.identifier.url | http://www.scopus.com/inward/record.url?scp=85042358859&partnerID=8YFLogxK | |
rioxxterms.versionofrecord | 10.4155/fmc-2017-0151 | |
rioxxterms.type | Journal Article/Review | |
herts.preservation.rarelyaccessed | true | |