Literature DB >> 27900588

Modeling & Informatics at Vertex Pharmaceuticals Incorporated: our philosophy for sustained impact.

Georgia McGaughey1, W Patrick Walters2.   

Abstract

Molecular modelers and informaticians have the unique opportunity to integrate cross-functional data using a myriad of tools, methods and visuals to generate information. Using their drug discovery expertise, information is transformed to knowledge that impacts drug discovery. These insights are often times formulated locally and then applied more broadly, which influence the discovery of new medicines. This is particularly true in an organization where the members are exposed to projects throughout an organization, such as in the case of the global Modeling & Informatics group at Vertex Pharmaceuticals. From its inception, Vertex has been a leader in the development and use of computational methods for drug discovery. In this paper, we describe the Modeling & Informatics group at Vertex and the underlying philosophy, which has driven this team to sustain impact on the discovery of first-in-class transformative medicines.

Entities:  

Keywords:  Cheminformatics; Computational chemistry; Modeling

Mesh:

Year:  2016        PMID: 27900588     DOI: 10.1007/s10822-016-9994-0

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN: 0920-654X            Impact factor:   3.686


  10 in total

1.  Development of a rule-based method for the assessment of protein druggability.

Authors:  Emanuele Perola; Lee Herman; Jonathan Weiss
Journal:  J Chem Inf Model       Date:  2012-04-09       Impact factor: 4.956

2.  A Real-World Perspective on Molecular Design.

Authors:  Bernd Kuhn; Wolfgang Guba; Jérôme Hert; David Banner; Caterina Bissantz; Simona Ceccarelli; Wolfgang Haap; Matthias Körner; Andreas Kuglstatter; Christian Lerner; Patrizio Mattei; Werner Neidhart; Emmanuel Pinard; Markus G Rudolph; Tanja Schulz-Gasch; Thomas Woltering; Martin Stahl
Journal:  J Med Chem       Date:  2016-02-24       Impact factor: 7.446

3.  Molecular modeling based approach to potent P2-P4 macrocyclic inhibitors of hepatitis C NS3/4A protease.

Authors:  Nigel J Liverton; M Katharine Holloway; John A McCauley; Michael T Rudd; John W Butcher; Steven S Carroll; Jillian DiMuzio; Christine Fandozzi; Kevin F Gilbert; Shi-Shan Mao; Charles J McIntyre; Kevin T Nguyen; Joseph J Romano; Mark Stahlhut; Bang-Lin Wan; David B Olsen; Joseph P Vacca
Journal:  J Am Chem Soc       Date:  2008-03-14       Impact factor: 15.419

4.  Successful application of serum shift prediction models to the design of dual targeting inhibitors of bacterial gyrase B and topoisomerase IV with improved in vivo efficacy.

Authors:  Emanuele Perola; Dean Stamos; Anne-Laure Grillot; Steven Ronkin; Tiansheng Wang; Arnaud LeTiran; Qing Tang; David D Deininger; Yusheng Liao; Shi-Kai Tian; Joseph E Drumm; David P Nicolau; Pamela R Tessier; Nagraj Mani; Trudy H Grossman; Paul S Charifson
Journal:  Bioorg Med Chem Lett       Date:  2014-03-19       Impact factor: 2.823

5.  A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site.

Authors:  M K Holloway; J M Wai; T A Halgren; P M Fitzgerald; J P Vacca; B D Dorsey; R B Levin; W J Thompson; L J Chen; S J deSolms
Journal:  J Med Chem       Date:  1995-01-20       Impact factor: 7.446

6.  Shaping suvorexant: application of experimental and theoretical methods for driving synthetic designs.

Authors:  Georgia McGaughey; Christopher I Bayly; Christopher D Cox; John D Schreier; Michael J Breslin; Michael Bogusky; Steve Pitzenberger; Richard Ball; Paul J Coleman
Journal:  J Comput Aided Mol Des       Date:  2014-02-01       Impact factor: 3.686

7.  Structure and ligand-binding mechanism of the human OX1 and OX2 orexin receptors.

Authors:  Jie Yin; Kerim Babaoglu; Chad A Brautigam; Lindsay Clark; Zhenhua Shao; Thomas H Scheuermann; Charles M Harrell; Anthony L Gotter; Anthony J Roecker; Christopher J Winrow; John J Renger; Paul J Coleman; Daniel M Rosenbaum
Journal:  Nat Struct Mol Biol       Date:  2016-03-07       Impact factor: 15.369

8.  Novel dual-targeting benzimidazole urea inhibitors of DNA gyrase and topoisomerase IV possessing potent antibacterial activity: intelligent design and evolution through the judicious use of structure-guided design and structure-activity relationships.

Authors:  Paul S Charifson; Anne-Laure Grillot; Trudy H Grossman; Jonathan D Parsons; Michael Badia; Steve Bellon; David D Deininger; Joseph E Drumm; Christian H Gross; Arnaud LeTiran; Yusheng Liao; Nagraj Mani; David P Nicolau; Emanuele Perola; Steven Ronkin; Dean Shannon; Lora L Swenson; Qing Tang; Pamela R Tessier; Ski-Kai Tian; Martin Trudeau; Tiansheng Wang; Yunyi Wei; Hong Zhang; Dean Stamos
Journal:  J Med Chem       Date:  2008-08-09       Impact factor: 7.446

9.  Discovery of a novel, first-in-class, orally bioavailable azaindole inhibitor (VX-787) of influenza PB2.

Authors:  Michael P Clark; Mark W Ledeboer; Ioana Davies; Randal A Byrn; Steven M Jones; Emanuele Perola; Alice Tsai; Marc Jacobs; Kwame Nti-Addae; Upul K Bandarage; Michael J Boyd; Randy S Bethiel; John J Court; Hongbo Deng; John P Duffy; Warren A Dorsch; Luc J Farmer; Huai Gao; Wenxin Gu; Katrina Jackson; Dylan H Jacobs; Joseph M Kennedy; Brian Ledford; Jianglin Liang; François Maltais; Mark Murcko; Tiansheng Wang; M Woods Wannamaker; Hamilton B Bennett; Joshua R Leeman; Colleen McNeil; William P Taylor; Christine Memmott; Min Jiang; Rene Rijnbrand; Christopher Bral; Ursula Germann; Azin Nezami; Yuegang Zhang; Francesco G Salituro; Youssef L Bennani; Paul S Charifson
Journal:  J Med Chem       Date:  2014-07-24       Impact factor: 7.446

10.  Omarigliptin (MK-3102): a novel long-acting DPP-4 inhibitor for once-weekly treatment of type 2 diabetes.

Authors:  Tesfaye Biftu; Ranabir Sinha-Roy; Ping Chen; Xiaoxia Qian; Dennis Feng; Jeffrey T Kuethe; Giovanna Scapin; Ying Duo Gao; Youwei Yan; Davida Krueger; Annette Bak; George Eiermann; Jiafang He; Jason Cox; Jacqueline Hicks; Kathy Lyons; Huaibing He; Gino Salituro; Sharon Tong; Sangita Patel; George Doss; Aleksandr Petrov; Joseph Wu; Shiyao Sherrie Xu; Charles Sewall; Xiaoping Zhang; Bei Zhang; Nancy A Thornberry; Ann E Weber
Journal:  J Med Chem       Date:  2014-04-02       Impact factor: 7.446

  10 in total
  1 in total

1.  Contemporary Computational Applications and Tools in Drug Discovery.

Authors:  Philip B Cox; Rishi Gupta
Journal:  ACS Med Chem Lett       Date:  2022-06-01       Impact factor: 4.632

  1 in total

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