Haptic-driven applications to molecular modeling: state-of-the-art and perspectives.
Identifieur interne : 000B64 ( PubMed/Corpus ); précédent : 000B63; suivant : 000B65Haptic-driven applications to molecular modeling: state-of-the-art and perspectives.
Auteurs : Antonio Ricci ; Athanasios Anthopoulos ; Alberto Massarotti ; Ian Grimstead ; Andrea BrancaleSource :
- Future medicinal chemistry [ 1756-8927 ] ; 2012.
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Proteins.
- chemical , metabolism : Proteins.
- chemical : Ligands.
- Computer-Aided Design, Drug Design, Humans, Molecular Dynamics Simulation, Quantum Theory, Software.
Abstract
Drug design is a creative process that combines different scientific expertise. With the development of increasingly powerful computers, disciplines such as molecular modeling and, in particular, drug design, are becoming an important component of drug discovery. However, modern software often limits the user interaction with the computer calculation, reducing the potential for researchers to use their knowledge in the design process. For this reason, interactive methodologies have been investigated in recent years. In particular, haptic-driven simulators offer the possibility for users to drive and control the modeling simulations, efficiently combining human knowledge and computational power. In this article, we will discuss the state-of-the-art and future perspectives of such methodologies.
DOI: 10.4155/fmc.12.60
PubMed: 22800367
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pubmed:22800367Le document en format XML
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With the development of increasingly powerful computers, disciplines such as molecular modeling and, in particular, drug design, are becoming an important component of drug discovery. However, modern software often limits the user interaction with the computer calculation, reducing the potential for researchers to use their knowledge in the design process. For this reason, interactive methodologies have been investigated in recent years. In particular, haptic-driven simulators offer the possibility for users to drive and control the modeling simulations, efficiently combining human knowledge and computational power. In this article, we will discuss the state-of-the-art and future perspectives of such methodologies.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">22800367</PMID><DateCreated><Year>2012</Year><Month>07</Month><Day>17</Day></DateCreated><DateCompleted><Year>2012</Year><Month>11</Month><Day>02</Day></DateCompleted><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1756-8927</ISSN><JournalIssue CitedMedium="Internet"><Volume>4</Volume><Issue>10</Issue><PubDate><Year>2012</Year><Month>Jun</Month></PubDate></JournalIssue><Title>Future medicinal chemistry</Title><ISOAbbreviation>Future Med Chem</ISOAbbreviation></Journal><ArticleTitle>Haptic-driven applications to molecular modeling: state-of-the-art and perspectives.</ArticleTitle><Pagination><MedlinePgn>1219-28</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.4155/fmc.12.60</ELocationID><Abstract><AbstractText>Drug design is a creative process that combines different scientific expertise. With the development of increasingly powerful computers, disciplines such as molecular modeling and, in particular, drug design, are becoming an important component of drug discovery. However, modern software often limits the user interaction with the computer calculation, reducing the potential for researchers to use their knowledge in the design process. For this reason, interactive methodologies have been investigated in recent years. In particular, haptic-driven simulators offer the possibility for users to drive and control the modeling simulations, efficiently combining human knowledge and computational power. In this article, we will discuss the state-of-the-art and future perspectives of such methodologies.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Ricci</LastName><ForeName>Antonio</ForeName><Initials>A</Initials><AffiliationInfo><Affiliation>School of Pharmacy & Pharmaceutical Sciences, Cardiff University, Cardiff, CF10 3NB, UK.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Anthopoulos</LastName><ForeName>Athanasios</ForeName><Initials>A</Initials></Author><Author ValidYN="Y"><LastName>Massarotti</LastName><ForeName>Alberto</ForeName><Initials>A</Initials></Author><Author ValidYN="Y"><LastName>Grimstead</LastName><ForeName>Ian</ForeName><Initials>I</Initials></Author><Author ValidYN="Y"><LastName>Brancale</LastName><ForeName>Andrea</ForeName><Initials>A</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>Future Med Chem</MedlineTA><NlmUniqueID>101511162</NlmUniqueID><ISSNLinking>1756-8919</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D008024">Ligands</NameOfSubstance></Chemical><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D011506">Proteins</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName MajorTopicYN="N" UI="D017076">Computer-Aided Design</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D015195">Drug Design</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D006801">Humans</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D008024">Ligands</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="Y" UI="D056004">Molecular Dynamics Simulation</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D011506">Proteins</DescriptorName><QualifierName MajorTopicYN="N" UI="Q000737">chemistry</QualifierName><QualifierName MajorTopicYN="N" UI="Q000378">metabolism</QualifierName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D011789">Quantum Theory</DescriptorName></MeshHeading><MeshHeading><DescriptorName MajorTopicYN="N" UI="D012984">Software</DescriptorName></MeshHeading></MeshHeadingList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2012</Year><Month>7</Month><Day>18</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2012</Year><Month>7</Month><Day>18</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2012</Year><Month>11</Month><Day>3</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.4155/fmc.12.60</ArticleId><ArticleId IdType="pubmed">22800367</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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