Molecular dynamics-driven drug discovery: leaping forward with confidence
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Ganesan, Aravindhan; Coote, Michelle; Barakat, Khaled
Description
Given the significant time and financial costs of developing a commercial drug, it remains important to constantly reform the drug discovery pipeline with novel technologies that can narrow the candidates down to the most promising lead compounds for clinical testing. The past decade has witnessed tremendous growth in computational capabilities that enable in silico approaches to expedite drug discovery processes. Molecular dynamics (MD) has become a particularly important tool in drug design...[Show more]
dc.contributor.author | Ganesan, Aravindhan | |
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dc.contributor.author | Coote, Michelle | |
dc.contributor.author | Barakat, Khaled | |
dc.date.accessioned | 2020-09-02T01:32:38Z | |
dc.date.available | 2020-09-02T01:32:38Z | |
dc.identifier.issn | 1359-6446 | |
dc.identifier.uri | http://hdl.handle.net/1885/209211 | |
dc.description.abstract | Given the significant time and financial costs of developing a commercial drug, it remains important to constantly reform the drug discovery pipeline with novel technologies that can narrow the candidates down to the most promising lead compounds for clinical testing. The past decade has witnessed tremendous growth in computational capabilities that enable in silico approaches to expedite drug discovery processes. Molecular dynamics (MD) has become a particularly important tool in drug design and discovery. From classical MD methods to more sophisticated hybrid classical/quantum mechanical (QM) approaches, MD simulations are now able to offer extraordinary insights into ligand-receptor interactions. In this review, we discuss how the applications of MD approaches are significantly transforming current drug discovery and development efforts. | |
dc.format.mimetype | application/pdf | |
dc.language.iso | en_AU | |
dc.publisher | Elsevier | |
dc.rights | © 2016 Elsevier Ltd | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | Drug discovery today | |
dc.subject | humans | |
dc.subject | hydrogen-ion concentration | |
dc.subject | molecular conformation | |
dc.subject | protein binding | |
dc.subject | proteins | |
dc.subject | drug discovery | |
dc.subject | molecular dynamics simulation | |
dc.title | Molecular dynamics-driven drug discovery: leaping forward with confidence | |
dc.type | Journal article | |
local.identifier.citationvolume | 22 | |
dc.date.issued | 2017 | |
local.publisher.url | https://www.elsevier.com/en-au | |
local.type.status | Accepted Version | |
local.contributor.affiliation | Coote, Michelle, Research School of Chemistry, The Australian National University | |
local.identifier.essn | 1878-5832 | |
local.bibliographicCitation.issue | 2 | |
local.bibliographicCitation.startpage | 249 | |
local.bibliographicCitation.lastpage | 269 | |
local.identifier.doi | 10.1016/j.drudis.2016.11.001 | |
dcterms.accessRights | Open Access | |
dc.provenance | https://v2.sherpa.ac.uk/id/publication/16498..."The Accepted Version can be archived in an Institutional Repository. 12 months embargo. CC BY-NC-ND" from SHERPA/RoMEO site (as at 2/09/2020). | |
dc.rights.license | CC BY-NC-ND | |
Collections | ANU Research Publications |
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