Literature DB >> 22539672

e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design.

Emilie Pihan1, Lionel Colliandre, Jean-François Guichou, Dominique Douguet.   

Abstract

MOTIVATION: In the drug discovery field, new uses for old drugs, selective optimization of side activities and fragment-based drug design (FBDD) have proved to be successful alternatives to high-throughput screening. e-Drug3D is a database of 3D chemical structures of drugs that provides several collections of ready-to-screen SD files of drugs and commercial drug fragments. They are natural inputs in studies dedicated to drug repurposing and FBDD. AVAILABILITY: e-Drug3D collections are freely available at http://chemoinfo.ipmc.cnrs.fr/e-drug3d.html either for download or for direct in silico web-based screenings.

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Year:  2012        PMID： 22539672     DOI： 10.1093/bioinformatics/bts186

Source DB:  PubMed          Journal:  Bioinformatics        ISSN： 1367-4803            Impact factor:   6.937


  36 in total

Review 1.  A survey of current trends in computational drug repositioning.

Authors:  Jiao Li; Si Zheng; Bin Chen; Atul J Butte; S Joshua Swamidass; Zhiyong Lu
Journal:  Brief Bioinform       Date:  2015-03-31       Impact factor: 11.622

Review 2.  Drug repurposing from the perspective of pharmaceutical companies.

Authors:  Y Cha; T Erez; I J Reynolds; D Kumar; J Ross; G Koytiger; R Kusko; B Zeskind; S Risso; E Kagan; S Papapetropoulos; I Grossman; D Laifenfeld
Journal:  Br J Pharmacol       Date:  2017-05-18       Impact factor: 8.739

3.  Computational and biophysical approaches to protein-protein interaction inhibition of Plasmodium falciparum AMA1/RON2 complex.

Authors:  Emilie Pihan; Roberto F Delgadillo; Michelle L Tonkin; Martine Pugnière; Maryse Lebrun; Martin J Boulanger; Dominique Douguet
Journal:  J Comput Aided Mol Des       Date:  2015-03-31       Impact factor: 3.686

4.  Data Sets Representative of the Structures and Experimental Properties of FDA-Approved Drugs.

Authors:  Dominique Douguet
Journal:  ACS Med Chem Lett       Date:  2018-01-29       Impact factor: 4.345

5.  Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction.

Authors:  Tanja Štular; Samo Lešnik; Kaja Rožman; Julia Schink; Mitja Zdouc; An Ghysels; Feng Liu; Courtney C Aldrich; V Joachim Haupt; Sebastian Salentin; Simone Daminelli; Michael Schroeder; Thierry Langer; Stanislav Gobec; Dušanka Janežič; Janez Konc
Journal:  J Med Chem       Date:  2016-12-12       Impact factor: 7.446

6.  Synergistic interactions of repurposed drugs that inhibit Nsp1, a major virulence factor for COVID-19.

Authors:  Hung-Teh Kao; Andrew Orry; Michael G Palfreyman; Barbara Porton
Journal:  Sci Rep       Date:  2022-06-17       Impact factor: 4.996

7.  The ellagitannin metabolite urolithin C is a glucose-dependent regulator of insulin secretion through activation of L-type calcium channels.

Authors:  Morgane Bayle; Jérémie Neasta; Margherita Dall'Asta; Guillaume Gautheron; Anne Virsolvy; Jean-François Quignard; Estelle Youl; Richard Magous; Jean-François Guichou; Alan Crozier; Daniele Del Rio; Gérard Cros; Catherine Oiry
Journal:  Br J Pharmacol       Date:  2019-10-10       Impact factor: 8.739

8.  In Silico Identification and In Vitro and In Vivo Validation of Anti-Psychotic Drug Fluspirilene as a Potential CDK2 Inhibitor and a Candidate Anti-Cancer Drug.

Authors:  Xi-Nan Shi; Hongjian Li; Hong Yao; Xu Liu; Ling Li; Kwong-Sak Leung; Hsiang-fu Kung; Di Lu; Man-Hon Wong; Marie Chia-mi Lin
Journal:  PLoS One       Date:  2015-07-06       Impact factor: 3.240

9.  FAF-Drugs3: a web server for compound property calculation and chemical library design.

Authors:  David Lagorce; Olivier Sperandio; Jonathan B Baell; Maria A Miteva; Bruno O Villoutreix
Journal:  Nucleic Acids Res       Date:  2015-04-16       Impact factor: 16.971

10.  'RE:fine drugs': an interactive dashboard to access drug repurposing opportunities.

Authors:  Soheil Moosavinasab; Jeremy Patterson; Robert Strouse; Majid Rastegar-Mojarad; Kelly Regan; Philip R O Payne; Yungui Huang; Simon M Lin
Journal:  Database (Oxford)       Date:  2016-05-17       Impact factor: 3.451
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