FlexAID

Flexible Artificial Intelligence Docking (FlexAID)
Original author(s)Louis-Philippe Morency, Francis Gaudreault, Rafael J. Najmanovich
Repositorygithub.com/NRGlab/FlexAID
Written inC, C++
Operating systemLinux, macOS, Win64 (support and development dropped from 2022 onward)
Platformx86_64, ARM-based System on Chip (Apple M1 [Pro Max])
TypeProtein–ligand docking
LicenseApache License
Websitenrglab.github.io

FlexAID is a molecular docking software that can use small molecules and peptides as ligands and proteins and nucleic acids as docking targets. As the name suggests, FlexAID supports full ligand flexibility as well side-chain flexibility of the target. It does using a soft scoring function based on the complementarity of the two surfaces (ligand and target).

FlexAID has been shown to outperform existing widely used software such as AutoDock Vina and FlexX in the prediction of binding poses. This is particularly true in cases where target flexibility is crucial, such as is likely to be the case when using homology models.[1][2][3] The source code is available on GitHub under Apache License.[4]

Graphical user interface

A PyMOL plugin for FlexAID, NRGsuite, has also been developed by the original authors.[5]

See also

References

  1. ^ https://nrglab.github.io
  2. ^ Morency, Louis-Philippe; Gaudreault, Francis; Najmanovich, Rafael (2018). "Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design". Computational Drug Discovery and Design. Methods in Molecular Biology. Vol. 1762. pp. 367–388. doi:10.1007/978-1-4939-7756-7_18. ISBN 978-1-4939-7755-0. PMID 29594781.
  3. ^ Gaudreault, Francis; Najmanovich, Rafael J. (2015-07-27). "FlexAID: Revisiting Docking on Non-Native-Complex Structures" (PDF). Journal of Chemical Information and Modeling. 55 (7): 1323–1336. doi:10.1021/acs.jcim.5b00078. ISSN 1549-9596. PMID 26076070.
  4. ^ GitHub - NRGlab/FlexAID: Flexible Artificial Intelligence Docking., NRGlab, 2018-02-28, retrieved 2019-05-22
  5. ^ Gaudreault, Francis; Morency, Louis-Philippe; Najmanovich, Rafael J. (2015-12-01). "NRGsuite: a PyMOL plugin to perform docking simulations in real time using FlexAID". Bioinformatics. 31 (23): 3856–3858. doi:10.1093/bioinformatics/btv458. ISSN 1367-4803. PMC 4653388. PMID 26249810.


Stub icon

This scientific software article is a stub. You can help Wikipedia by expanding it.

Read other articles:

Timlo

TimloTampilan timloSajianMakanan pembukaTempat asalIndonésiaDaerahSurakarta, Jawa TengahSuhu penyajianPanasBahan utamaayam, Jamur, bihun, kentang, telur,Sunting kotak info • L • BBantuan penggunaan templat ini  Media: Timlo Timlo Solo dengan kuah. Timlo (Hanacaraka: ꦠꦶꦩ꧀ꦭꦺꦴ) adalah sejenis sup dengan komponen kembang tahu dan telur atau daging (ayam atau sapi) sebagai pengisinya. Timlo memiliki beberapa variasi. Timlo dari kota Solo adalah salah satu yang...

 

 

Военно-морские силы Джибути

Военно-морские силы Джибутифр. Garde-Cotesсомал. Ciidanka Badda Jabuuti Годы существования 1977 — настоящее время Страна Африка Входит в Вооружённые силы Джибути Тип Военно-морской флот  Медиафайлы на Викискладе Военно-морские силы Джибути (фр. Garde-Cotes, сомал. Ciidanka Badda Jabuuti)— оди�...

 

 

العلاقات البيلاروسية الليسوتوية

العلاقات البيلاروسية الليسوتوية روسيا البيضاء ليسوتو   روسيا البيضاء   ليسوتو تعديل مصدري - تعديل   العلاقات البيلاروسية الليسوتوية هي العلاقات الثنائية التي تجمع بين روسيا البيضاء وليسوتو.[1][2][3][4][5] مقارنة بين البلدين هذه مقارنة عامة وم�...

The Stolen Jools

The Stolen JoolsGeorge E. Stone dalam film The Stolen JoolsSutradaraWilliam C. McGannProduserPat CaseyDitulis olehEdwin J. Burke (uncredited)Percy Heath (uncredited)PemeranBuster KeatonEdward G. RobinsonJoan CrawfordFay WrayGary CooperDistributorParamount PicturesTanggal rilis 4 April 1931 (1931-04-04) Durasi20 menitNegaraAmerika SerikatBahasaInggris The Stolen Jools adalah sebuah film pendek komedi Pre-Code Amerika 1931 yang diproduksi oleh Masquers Club dari Hollywood, yang menampilkan...

 

 

1618 en France

Chronologie de la France ◄◄ 1614 1615 1616 1617 1618 1619 1620 1621 1622 ►► Chronologies Plan de Paris de Claes Jansz Visscher.Données clés 1615 1616 1617  1618  1619 1620 1621Décennies :1580 1590 1600  1610  1620 1630 1640Siècles :XVe XVIe  XVIIe  XVIIIe XIXeMillénaires :-Ier Ier  IIe  IIIe Chronologies thématiques Art Architecture, Arts plastiques (Dessin, Gravure, Peinture et Sculpture), Littérature, Musique classique e...

 

 

The Lorax

1971 children's book by Dr. Seuss This article is about the book created by Dr. Seuss. For other uses, see Lorax (disambiguation). The Lorax AuthorDr. SeussIllustratorDr. SeussCountryUnited StatesLanguageEnglishSeries1GenreChildren's literaturePublisherRandom HousePublication dateJune 18, 1971 (renewed 1999)Pages64ISBN0-394-82337-0OCLC183127Dewey Decimal[E]LC ClassPZ8.3.G276 LoPreceded byMr. Brown Can Moo! Can You? Followed byMarvin K. Mooney Will You Please Go Now!  ...

Jalan Tol Manado–Bitung

Jalan Tol Manado–BitungInformasi ruteDikelola oleh PT Jasamarga Manado Bitung (JMB)Panjang:39 km (24 mi)Berdiri:29 September 2020; 3 tahun lalu (2020-09-29) – sekarangPersimpangan besarUjung Barat:ManadoUjung Timur:BitungSistem jalan bebas hambatan Sistem Jalan di Indonesia Jalan Tol Jalan raya Jalan Tol Manado - Bitung merupakan jalan tol yang menghubungkan kota Manado hingga kota Bitung yang berada di provinsi Sulawesi Utara. Jalan tol ini merupakan bagian dari jarin...

 

 

Template talk:Cuts of beef

Food and drink Template‑class Food portalThis template is within the scope of WikiProject Food and drink, a collaborative effort to improve the coverage of food and drink related articles on Wikipedia. If you would like to participate, please visit the project page, where you can join the discussion and see a list of open tasks.Food and drinkWikipedia:WikiProject Food and drinkTemplate:WikiProject Food and drinkFood and drink articlesTemplateThis template does not require a rating on Wikipe...

 

 

Beguildy

Human settlement in WalesBeguildyWelsh: BugeildyBeguildyLocation within PowysPopulation723 (2011)[1]OS grid referenceSO194797Principal areaPowysPreserved countyPowysCountryWalesSovereign stateUnited KingdomPost townKNIGHTONPostcode districtLD7Dialling code01547PoliceDyfed-PowysFireMid and West WalesAmbulanceWelsh UK ParliamentBrecon & Radnorshire List of places UK Wales Powys 52°24′32″N 3°11′02″W / 52.409°N 3...

土库曼斯坦总统

土库曼斯坦总统土库曼斯坦国徽土库曼斯坦总统旗現任谢尔达尔·别尔德穆哈梅多夫自2022年3月19日官邸阿什哈巴德总统府（Oguzkhan Presidential Palace）機關所在地阿什哈巴德任命者直接选举任期7年，可连选连任首任萨帕尔穆拉特·尼亚佐夫设立1991年10月27日 土库曼斯坦土库曼斯坦政府与政治 国家政府 土库曼斯坦宪法 国旗 国徽 国歌 立法機關（英语：National Council of Turkmenistan） ...

 

 

الطريق إلى جماعة المسلمين (كتاب)

الطريق إلى جماعة المسلمين غلاف الكتاب معلومات الكتاب المؤلف حسين بن محسن بن علي جابر البلد السعودية اللغة لغة عربية الناشر دار الوفاء للطباعة والنشر والتوزيع تاريخ النشر 1990 م - الطبعة الرابعة التقديم عدد الأجزاء 1 عدد الصفحات 338 القياس 17×24 المواقع ردمك 977-1420-40-0 تعديل مصدري -...

 

 

Matmatah

For other uses, see Matmata (disambiguation). This article does not cite any sources. Please help improve this article by adding citations to reliable sources. Unsourced material may be challenged and removed.Find sources: Matmatah – news · newspapers · books · scholar · JSTOR (March 2017) (Learn how and when to remove this message) Matmatah in 2017 Matmatah is a French rock band, established in 1995 in Brest, Brittany. History Matmatah in Saarang in 2...

Owning the libs

Political strategy of American conservatives A fuck your feelings sign at a pro-Trump campaign rally in 2019 Owning the libs is a political strategy used by some conservatives in the United States that focuses on upsetting American liberals in order to appear dominant. Users of the strategy emphasize and expand upon culture war issues intended to be divisive to provoke a reaction in others, much akin to internet trolling.[1] Terminology The phrase own the libs comes from a slang usage...

 

 

Pueblo clown

Generic term for jesters or tricksters in the Kachina religion of the Pueblo natives Koshare redirects here. For the village in Kosovo, see Košare, Gjakova. Ceramic sacred clown by Kathleen Wall Jemez Pueblo, New Mexico The Pueblo clowns (sometimes called sacred clowns) are jesters or tricksters in the Kachina religion (practiced by the Pueblo natives of the southwestern United States). It is a generic term, as there are a number of these figures in the ritual practice of the Pueblo people. ...

 

 

Houston Press

Houston PressTipeSurat kabar mingguanFormatDaringPendiriChris Hearne dan John WilburnDidirikan1898; 125 tahun lalu (1898)BahasaBahasa InggrisPusatHouston, TexasSitus webwww.houstonpress.comNegaraAmerika SerikatKotaTexas The Houston Press adalah surat kabar online yang diterbitkan di Houston, Texas, Amerika Serikat. Berkantor pusat di daerah Midtown. Itu juga merupakan surat kabar cetak mingguan hingga November 2017. Publikasi ini didukung sepenuhnya oleh pendapatan iklan dan gratis untuk...

Superpuchar Polski 2000

Supercoppa di Polonia 2000Superpuchar Polski 2000 Competizione Supercoppa di Polonia Sport Calcio Edizione 14ª Organizzatore PZPN Date 18 luglio 2000 Luogo  Polonia Risultati Vincitore  Polonia Varsavia(1º titolo) Secondo  Amica Wronki Cronologia della competizione 1999 2001 Manuale La 14ª edizione della Supercoppa di Polonia si è svolta il 18 luglio 2000. Allo stadio Kazimierza Górskiego di Płock si scontrano il Polonia Varsavia, vincitore del campionato e l'Amica Wronk...

 

 

Hallmark Movies Now

On-demand streaming video service Hallmark Movies NowFormerlySpiritClips (2007–2014)Feeln (2014–2017)Company typeSubsidiaryIndustrySubscription video on demandFounded2007; 17 years ago (2007)HeadquartersLos Angeles, California, United StatesKey peopleRobert N. Fried, founderServicesStreaming media subscription serviceParentHallmark CardsWebsitewww.hmnow.com Hallmark Movies Now (formerly called Feeln and originally SpiritClips) is an on-demand streaming video service that...

 

 

Fritz Rudolf Körper

German politician (born 1954) Fritz Rudolf KörperMember of the BundestagIn office1990–2013Deputy Chairman of the SPD Parliamentary Group in the German BundestagIn office2005–2009Parliamentary State Secretary to the Federal Minister of the InteriorIn office1998–2005 Personal detailsBorn (1954-11-14) November 14, 1954 (age 69)Rehborn, Rhineland-Palatinate, GermanyPolitical partySocial Democratic Party of Germany (SPD)Alma materJohannes Gutenberg University MainzAwardsOrder of Merit ...

Nazionale di hockey su ghiaccio femminile dell'Italia

ItaliaUniformi di gara Casa Trasferta Sport Hockey su ghiaccio FederazioneFederazione Italiana Sport del Ghiaccio Colori               SoprannomeLe Azzurre (The Blues) SelezionatoreMassimo Fedrizzi Record presenzeLinda De Rocco (91) CapocannoniereFederica Zandegiacomo (32) Record puntiEleonora Dalprà (59) Ranking IIHF17° (2022) Miglior ranking11° (2006) Peggior ranking22° (2013) Sitohockey.fisg.itEsordio internazionale Rep. Ceca ...

 

 

هيبنوس

هيبنوس   الأب ايريبوس  الأم نكس  ذرية مورفيوس  تعديل مصدري - تعديل   هيبنوس (باليونانية: Ὕπνος)‏ وتعني النوم، هو اله النوم في الميثولوجيا الاغريقية وقد عرف في الميثولوجيا الرومانية باسم سومنوس وقد ذكر أيضاً في ملحمة الإلياذة.[1] المراجع ^ HYPNOS - Greek God of Sleep (Roman S...