Molecular alignment using multipole moments
Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics i...
Gespeichert in:
| Veröffentlicht in: | Bioorganic & medicinal chemistry letters 2010-10, Vol.20 (19), p.5887-5890 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 5890 |
|---|---|
| container_issue | 19 |
| container_start_page | 5887 |
| container_title | Bioorganic & medicinal chemistry letters |
| container_volume | 20 |
| creator | Moretti, Loris Graham Richards, W. |
| description | Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target. |
| doi_str_mv | 10.1016/j.bmcl.2010.07.107 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_754004618</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0960894X10010760</els_id><sourcerecordid>754004618</sourcerecordid><originalsourceid>FETCH-LOGICAL-c336t-77c7bfcb36e7f3865201d373f8a0146e664db8c1fe3d82e653c5f66fef2400fd3</originalsourceid><addsrcrecordid>eNp9kE1LxDAURYMozjj6B1xIN-JCOuarSQU3MvgFI24U3IU0fRkypO2YtIL_3pQZdecqcHPee5eD0CnBc4KJuFrPq8b4OcUpwDJlcg9NCRc8ZxwX-2iKrwXOy2v-PkFHMa4xJhxzfogmFEsqZUGm6PK582AGr0OmvVu1DbR9NkTXrrJm8L3bpO-s6cY4HqMDq32Ek907Q2_3d6-Lx3z58vC0uF3mhjHR51IaWVlTMQHSslIUqWDNJLOlTgUECMHrqjTEAqtLCqJgprBCWLCUY2xrNkMX272b0H0MEHvVuGjAe91CN0Qli8RxQcpE0i1pQhdjAKs2wTU6fCmC1ehIrdXoSI2OFJYpk2nobLd-qBqof0d-pCTgfAfoaLS3QbfGxT-OUYkpH6_fbDlIMj4dBBWNg9ZA7QKYXtWd-6_HN0NOhCM</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>754004618</pqid></control><display><type>article</type><title>Molecular alignment using multipole moments</title><source>MEDLINE</source><source>Elsevier ScienceDirect Journals Complete</source><creator>Moretti, Loris ; Graham Richards, W.</creator><creatorcontrib>Moretti, Loris ; Graham Richards, W.</creatorcontrib><description>Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target.</description><identifier>ISSN: 0960-894X</identifier><identifier>EISSN: 1464-3405</identifier><identifier>DOI: 10.1016/j.bmcl.2010.07.107</identifier><identifier>PMID: 20727751</identifier><language>eng</language><publisher>Amsterdam: Elsevier Ltd</publisher><subject>Biological and medical sciences ; Electrostatic similarity ; General pharmacology ; Ligands ; Medical sciences ; Models, Molecular ; Multipole moments ; Pharmacology. Drug treatments ; Physicochemical properties. Structure-activity relationships ; Receptors, Glutamate - chemistry ; Receptors, Glutamate - metabolism ; Static Electricity ; Structural alignment ; Tetrahydrofolate Dehydrogenase - chemistry ; Tetrahydrofolate Dehydrogenase - metabolism ; Virtual screening</subject><ispartof>Bioorganic & medicinal chemistry letters, 2010-10, Vol.20 (19), p.5887-5890</ispartof><rights>2010 Elsevier Ltd</rights><rights>2015 INIST-CNRS</rights><rights>Copyright © 2010 Elsevier Ltd. All rights reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c336t-77c7bfcb36e7f3865201d373f8a0146e664db8c1fe3d82e653c5f66fef2400fd3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.bmcl.2010.07.107$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=23270248$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/20727751$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Moretti, Loris</creatorcontrib><creatorcontrib>Graham Richards, W.</creatorcontrib><title>Molecular alignment using multipole moments</title><title>Bioorganic & medicinal chemistry letters</title><addtitle>Bioorg Med Chem Lett</addtitle><description>Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target.</description><subject>Biological and medical sciences</subject><subject>Electrostatic similarity</subject><subject>General pharmacology</subject><subject>Ligands</subject><subject>Medical sciences</subject><subject>Models, Molecular</subject><subject>Multipole moments</subject><subject>Pharmacology. Drug treatments</subject><subject>Physicochemical properties. Structure-activity relationships</subject><subject>Receptors, Glutamate - chemistry</subject><subject>Receptors, Glutamate - metabolism</subject><subject>Static Electricity</subject><subject>Structural alignment</subject><subject>Tetrahydrofolate Dehydrogenase - chemistry</subject><subject>Tetrahydrofolate Dehydrogenase - metabolism</subject><subject>Virtual screening</subject><issn>0960-894X</issn><issn>1464-3405</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kE1LxDAURYMozjj6B1xIN-JCOuarSQU3MvgFI24U3IU0fRkypO2YtIL_3pQZdecqcHPee5eD0CnBc4KJuFrPq8b4OcUpwDJlcg9NCRc8ZxwX-2iKrwXOy2v-PkFHMa4xJhxzfogmFEsqZUGm6PK582AGr0OmvVu1DbR9NkTXrrJm8L3bpO-s6cY4HqMDq32Ek907Q2_3d6-Lx3z58vC0uF3mhjHR51IaWVlTMQHSslIUqWDNJLOlTgUECMHrqjTEAqtLCqJgprBCWLCUY2xrNkMX272b0H0MEHvVuGjAe91CN0Qli8RxQcpE0i1pQhdjAKs2wTU6fCmC1ehIrdXoSI2OFJYpk2nobLd-qBqof0d-pCTgfAfoaLS3QbfGxT-OUYkpH6_fbDlIMj4dBBWNg9ZA7QKYXtWd-6_HN0NOhCM</recordid><startdate>20101001</startdate><enddate>20101001</enddate><creator>Moretti, Loris</creator><creator>Graham Richards, W.</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20101001</creationdate><title>Molecular alignment using multipole moments</title><author>Moretti, Loris ; Graham Richards, W.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c336t-77c7bfcb36e7f3865201d373f8a0146e664db8c1fe3d82e653c5f66fef2400fd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Biological and medical sciences</topic><topic>Electrostatic similarity</topic><topic>General pharmacology</topic><topic>Ligands</topic><topic>Medical sciences</topic><topic>Models, Molecular</topic><topic>Multipole moments</topic><topic>Pharmacology. Drug treatments</topic><topic>Physicochemical properties. Structure-activity relationships</topic><topic>Receptors, Glutamate - chemistry</topic><topic>Receptors, Glutamate - metabolism</topic><topic>Static Electricity</topic><topic>Structural alignment</topic><topic>Tetrahydrofolate Dehydrogenase - chemistry</topic><topic>Tetrahydrofolate Dehydrogenase - metabolism</topic><topic>Virtual screening</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Moretti, Loris</creatorcontrib><creatorcontrib>Graham Richards, W.</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Bioorganic & medicinal chemistry letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Moretti, Loris</au><au>Graham Richards, W.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Molecular alignment using multipole moments</atitle><jtitle>Bioorganic & medicinal chemistry letters</jtitle><addtitle>Bioorg Med Chem Lett</addtitle><date>2010-10-01</date><risdate>2010</risdate><volume>20</volume><issue>19</issue><spage>5887</spage><epage>5890</epage><pages>5887-5890</pages><issn>0960-894X</issn><eissn>1464-3405</eissn><abstract>Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target.</abstract><cop>Amsterdam</cop><pub>Elsevier Ltd</pub><pmid>20727751</pmid><doi>10.1016/j.bmcl.2010.07.107</doi><tpages>4</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0960-894X |
| ispartof | Bioorganic & medicinal chemistry letters, 2010-10, Vol.20 (19), p.5887-5890 |
| issn | 0960-894X 1464-3405 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_754004618 |
| source | MEDLINE; Elsevier ScienceDirect Journals Complete |
| subjects | Biological and medical sciences Electrostatic similarity General pharmacology Ligands Medical sciences Models, Molecular Multipole moments Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships Receptors, Glutamate - chemistry Receptors, Glutamate - metabolism Static Electricity Structural alignment Tetrahydrofolate Dehydrogenase - chemistry Tetrahydrofolate Dehydrogenase - metabolism Virtual screening |
| title | Molecular alignment using multipole moments |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-03T14%3A44%3A30IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Molecular%20alignment%20using%20multipole%20moments&rft.jtitle=Bioorganic%20&%20medicinal%20chemistry%20letters&rft.au=Moretti,%20Loris&rft.date=2010-10-01&rft.volume=20&rft.issue=19&rft.spage=5887&rft.epage=5890&rft.pages=5887-5890&rft.issn=0960-894X&rft.eissn=1464-3405&rft_id=info:doi/10.1016/j.bmcl.2010.07.107&rft_dat=%3Cproquest_cross%3E754004618%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=754004618&rft_id=info:pmid/20727751&rft_els_id=S0960894X10010760&rfr_iscdi=true |