Literature DB >> 22160556

A very short history of structure-based design: how did we get here and where do we need to go?

Jeff Blaney1.   

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Year:  2011        PMID： 22160556     DOI： 10.1007/s10822-011-9518-x

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


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  12 in total

1.  A test of crystal structure prediction of small organic molecules.

Authors:  J P Lommerse; W D Motherwell; H L Ammon; J D Dunitz; A Gavezzotti; D W Hofmann; F J Leusen; W T Mooij; S L Price; B Schweizer; M U Schmidt; P Verwer; D E Williams
Journal:  Acta Crystallogr B       Date:  2000-08

2.  SAMPL2 challenge: prediction of solvation energies and tautomer ratios.

Authors:  A Geoffrey Skillman; Matthew T Geballe; Anthony Nicholls
Journal:  J Comput Aided Mol Des       Date:  2010-04-28       Impact factor: 3.686

3.  A critical assessment of docking programs and scoring functions.

Authors:  Gregory L Warren; C Webster Andrews; Anna-Maria Capelli; Brian Clarke; Judith LaLonde; Millard H Lambert; Mika Lindvall; Neysa Nevins; Simon F Semus; Stefan Senger; Giovanna Tedesco; Ian D Wall; James M Woolven; Catherine E Peishoff; Martha S Head
Journal:  J Med Chem       Date:  2006-10-05       Impact factor: 7.446

4.  Predicting small-molecule solvation free energies: an informal blind test for computational chemistry.

Authors:  Anthony Nicholls; David L Mobley; J Peter Guthrie; John D Chodera; Christopher I Bayly; Matthew D Cooper; Vijay S Pande
Journal:  J Med Chem       Date:  2008-01-24       Impact factor: 7.446

5.  The SAMP1 solvation challenge: further lessons regarding the pitfalls of parametrization.

Authors:  Anthony Nicholls; Stanislaw Wlodek; J Andrew Grant
Journal:  J Phys Chem B       Date:  2009-04-09       Impact factor: 2.991

6.  Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

Authors:  Graeme M Day; Timothy G Cooper; Aurora J Cruz-Cabeza; Katarzyna E Hejczyk; Herman L Ammon; Stephan X M Boerrigter; Jeffrey S Tan; Raffaele G Della Valle; Elisabetta Venuti; Jovan Jose; Shridhar R Gadre; Gautam R Desiraju; Tejender S Thakur; Bouke P van Eijck; Julio C Facelli; Victor E Bazterra; Marta B Ferraro; Detlef W M Hofmann; Marcus A Neumann; Frank J J Leusen; John Kendrick; Sarah L Price; Alston J Misquitta; Panagiotis G Karamertzanis; Gareth W A Welch; Harold A Scheraga; Yelena A Arnautova; Martin U Schmidt; Jacco van de Streek; Alexandra K Wolf; Bernd Schweizer
Journal:  Acta Crystallogr B       Date:  2009-03-16

7.  Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.

Authors:  Andrei V Kazantsev; Panagiotis G Karamertzanis; Claire S Adjiman; Constantinos C Pantelides; Sarah L Price; Peter T A Galek; Graeme M Day; Aurora J Cruz-Cabeza
Journal:  Int J Pharm       Date:  2011-04-08       Impact factor: 5.875

8.  A large-scale experiment to assess protein structure prediction methods.

Authors:  J Moult; J T Pedersen; R Judson; K Fidelis
Journal:  Proteins       Date:  1995-11

9.  Compounds designed to fit a site of known structure in human haemoglobin.

Authors:  C R Beddell; P J Goodford; F E Norrington; S Wilkinson; R Wootton
Journal:  Br J Pharmacol       Date:  1976-06       Impact factor: 8.739

10.  A geometric approach to macromolecule-ligand interactions.

Authors:  I D Kuntz; J M Blaney; S J Oatley; R Langridge; T E Ferrin
Journal:  J Mol Biol       Date:  1982-10-25       Impact factor: 5.469
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  8 in total

1.  CTV Based Sensor for the Detection of Ni2+ Ions With Real Sample Analysis Based on Mechanism of Fluorescence Along with Computational Insights.

Authors:  Patrick F Fernandes; Divya R Mishra
Journal:  J Fluoresc       Date:  2022-01-11       Impact factor: 2.217

2.  Development of tBu-phenyl Acetamide Appended Thiacalix[4]arene as "Turn-ON" Fluorescent Probe for Selective Recognition of Hg(II) Ions.

Authors:  Ashukumar Verma; Krunal Modi; Shuvankar Dey; Anita Kongor; Manthan Panchal; Manoj Vora; Falak Panjwani; V K Jain
Journal:  J Fluoresc       Date:  2022-01-13       Impact factor: 2.217

3.  Free energy landscape for the binding process of Huperzine A to acetylcholinesterase.

Authors:  Fang Bai; Yechun Xu; Jing Chen; Qiufeng Liu; Junfeng Gu; Xicheng Wang; Jianpeng Ma; Honglin Li; José N Onuchic; Hualiang Jiang
Journal:  Proc Natl Acad Sci U S A       Date:  2013-02-25       Impact factor: 11.205

Review 4.  A Structure-Based Drug Discovery Paradigm.

Authors:  Maria Batool; Bilal Ahmad; Sangdun Choi
Journal:  Int J Mol Sci       Date:  2019-06-06       Impact factor: 5.923

5.  CSAR data set release 2012: ligands, affinities, complexes, and docking decoys.

Authors:  James B Dunbar; Richard D Smith; Kelly L Damm-Ganamet; Aqeel Ahmed; Emilio Xavier Esposito; James Delproposto; Krishnapriya Chinnaswamy; You-Na Kang; Ginger Kubish; Jason E Gestwicki; Jeanne A Stuckey; Heather A Carlson
Journal:  J Chem Inf Model       Date:  2013-05-10       Impact factor: 4.956

6.  A structure-guided approach for protein pocket modeling and affinity prediction.

Authors:  Rocco Varela; Ann E Cleves; Russell Spitzer; Ajay N Jain
Journal:  J Comput Aided Mol Des       Date:  2013-11-09       Impact factor: 3.686

Review 7.  Computational methods for drug design and discovery: focus on China.

Authors:  Mingyue Zheng; Xian Liu; Yuan Xu; Honglin Li; Cheng Luo; Hualiang Jiang
Journal:  Trends Pharmacol Sci       Date:  2013-09-11       Impact factor: 14.819

Review 8.  Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach.

Authors:  Murtala A Ejalonibu; Segun A Ogundare; Ahmed A Elrashedy; Morufat A Ejalonibu; Monsurat M Lawal; Ndumiso N Mhlongo; Hezekiel M Kumalo
Journal:  Int J Mol Sci       Date:  2021-12-09       Impact factor: 5.923
  8 in total

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