Literature DB >> 18785728

Target flexibility: an emerging consideration in drug discovery and design.

Pietro Cozzini1, Glen E Kellogg, Francesca Spyrakis, Donald J Abraham, Gabriele Costantino, Andrew Emerson, Francesca Fanelli, Holger Gohlke, Leslie A Kuhn, Garrett M Morris, Modesto Orozco, Thelma A Pertinhez, Menico Rizzi, Christoph A Sotriffer.   

Abstract

Entities:  

Mesh：

Substances：

Year:  2008        PMID： 18785728      PMCID： PMC2701403          DOI： 10.1021/jm800562d

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


× No keyword cloud information.
  148 in total

1.  The Protein Data Bank.

Authors:  H M Berman; J Westbrook; Z Feng; G Gilliland; T N Bhat; H Weissig; I N Shindyalov; P E Bourne
Journal:  Nucleic Acids Res       Date:  2000-01-01       Impact factor: 16.971

2.  Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima algorithm.

Authors:  Chia-En Chang; Michael K Gilson
Journal:  J Am Chem Soc       Date:  2004-10-13       Impact factor: 15.419

3.  "In situ cross-docking" to simultaneously address multiple targets.

Authors:  Christoph A Sotriffer; Ingo Dramburg
Journal:  J Med Chem       Date:  2005-05-05       Impact factor: 7.446

Review 4.  Target flexibility in molecular recognition.

Authors:  J Andrew McCammon
Journal:  Biochim Biophys Acta       Date:  2005-09-12

5.  Addressing protein flexibility and ligand selectivity by "in situ cross-docking".

Authors:  Matthias Zentgraf; Jasmine Fokkens; Christoph A Sotriffer
Journal:  ChemMedChem       Date:  2006-12       Impact factor: 3.466

6.  Molecular dynamics simulations of the complete satellite tobacco mosaic virus.

Authors:  Peter L Freddolino; Anton S Arkhipov; Steven B Larson; Alexander McPherson; Klaus Schulten
Journal:  Structure       Date:  2006-03       Impact factor: 5.006

7.  Small-angle X-ray scattering from RNA, proteins, and protein complexes.

Authors:  Jan Lipfert; Sebastian Doniach
Journal:  Annu Rev Biophys Biomol Struct       Date:  2007

8.  Incorporating protein flexibility into docking and structure-based drug design.

Authors:  Xavier Barril; Xavier Fradera
Journal:  Expert Opin Drug Discov       Date:  2006-09       Impact factor: 6.098

9.  Three dimensional fourier synthesis of horse deoxyhaemoglobin at 2.8 Angstrom units resolution.

Authors:  W Bolton; M F Perutz
Journal:  Nature       Date:  1970-11-07       Impact factor: 49.962

10.  A covalent modification of NADP+ revealed by the atomic resolution structure of FprA, a Mycobacterium tuberculosis oxidoreductase.

Authors:  Roberto T Bossi; Alessandro Aliverti; Debora Raimondi; Federico Fischer; Giuliana Zanetti; Davide Ferrari; Nora Tahallah; Claudia S Maier; Albert J R Heck; Menico Rizzi; Andrea Mattevi
Journal:  Biochemistry       Date:  2002-07-16       Impact factor: 3.162
View more
  85 in total

Review 1.  Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations.

Authors:  Julien Michel; Jonathan W Essex
Journal:  J Comput Aided Mol Des       Date:  2010-05-28       Impact factor: 3.686

2.  Balancing target flexibility and target denaturation in computational fragment-based inhibitor discovery.

Authors:  Theresa J Foster; Alexander D MacKerell; Olgun Guvench
Journal:  J Comput Chem       Date:  2012-05-28       Impact factor: 3.376

3.  StoneHinge: hinge prediction by network analysis of individual protein structures.

Authors:  Kevin S Keating; Samuel C Flores; Mark B Gerstein; Leslie A Kuhn
Journal:  Protein Sci       Date:  2009-02       Impact factor: 6.725

Review 4.  Structural features of mammalian histidine decarboxylase reveal the basis for specific inhibition.

Authors:  A A Moya-García; A Pino-Angeles; R Gil-Redondo; A Morreale; F Sánchez-Jiménez
Journal:  Br J Pharmacol       Date:  2009-05       Impact factor: 8.739

Review 5.  Computational methods in drug discovery.

Authors:  Gregory Sliwoski; Sandeepkumar Kothiwale; Jens Meiler; Edward W Lowe
Journal:  Pharmacol Rev       Date:  2013-12-31       Impact factor: 25.468

6.  Binary image representation of a ligand binding site: its application to efficient sampling of a conformational ensemble.

Authors:  Edon Sung; Sangsoo Kim; Whanchul Shin
Journal:  BMC Bioinformatics       Date:  2010-05-18       Impact factor: 3.169

7.  Blind docking of pharmaceutically relevant compounds using RosettaLigand.

Authors:  Ian W Davis; Kaushik Raha; Martha S Head; David Baker
Journal:  Protein Sci       Date:  2009-09       Impact factor: 6.725

8.  Molecular motions in drug design: the coming age of the metadynamics method.

Authors:  Xevi Biarnés; Salvatore Bongarzone; Attilio Vittorio Vargiu; Paolo Carloni; Paolo Ruggerone
Journal:  J Comput Aided Mol Des       Date:  2011-02-17       Impact factor: 3.686

Review 9.  Modelling three-dimensional protein structures for applications in drug design.

Authors:  Tobias Schmidt; Andreas Bergner; Torsten Schwede
Journal:  Drug Discov Today       Date:  2013-11-08       Impact factor: 7.851

10.  Recipes for the selection of experimental protein conformations for virtual screening.

Authors:  Manuel Rueda; Giovanni Bottegoni; Ruben Abagyan
Journal:  J Chem Inf Model       Date:  2010-01       Impact factor: 4.956
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.