Literature DB >> 18037921

Ligand discovery and virtual screening using the program LIDAEUS.

P Taylor1, E Blackburn, Y G Sheng, S Harding, K-Y Hsin, D Kan, S Shave, M D Walkinshaw.   

Abstract

This paper discusses advances in docking and scoring approaches with examples from the high-throughput virtual screening program LIDAEUS. We describe the discovery of small molecule inhibitors for the immunophilin CypA, the cyclin-dependent kinase CDK2 and the cyclapolin series of potent Polo-like kinase inhibitors. These results are discussed in the context of advances in massively parallel computing and in the development of annotated databases.

Entities:  

Mesh：

Substances：

Year:  2007        PMID： 18037921      PMCID： PMC2268042          DOI： 10.1038/sj.bjp.0707532

Source DB:  PubMed          Journal:  Br J Pharmacol        ISSN： 0007-1188            Impact factor:   8.739


  77 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.  Successful virtual screening for novel inhibitors of human carbonic anhydrase: strategy and experimental confirmation.

Authors:  Sven Grüneberg; Milton T Stubbs; Gerhard Klebe
Journal:  J Med Chem       Date:  2002-08-15       Impact factor: 7.446

Review 3.  High-throughput docking as a source of novel drug leads.

Authors:  Juan C Alvarez
Journal:  Curr Opin Chem Biol       Date:  2004-08       Impact factor: 8.822

4.  Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening.

Authors:  Thomas A Halgren; Robert B Murphy; Richard A Friesner; Hege S Beard; Leah L Frye; W Thomas Pollard; Jay L Banks
Journal:  J Med Chem       Date:  2004-03-25       Impact factor: 7.446

5.  Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.

Authors:  Richard A Friesner; Jay L Banks; Robert B Murphy; Thomas A Halgren; Jasna J Klicic; Daniel T Mainz; Matthew P Repasky; Eric H Knoll; Mee Shelley; Jason K Perry; David E Shaw; Perry Francis; Peter S Shenkin
Journal:  J Med Chem       Date:  2004-03-25       Impact factor: 7.446

Review 6.  Ligand.Info small-molecule Meta-Database.

Authors:  Marcin von Grotthuss; Grzegorz Koczyk; Jakub Pas; Lucjan S Wyrwicz; Leszek Rychlewski
Journal:  Comb Chem High Throughput Screen       Date:  2004-12       Impact factor: 1.339

Review 7.  Targeting protein-protein interactions for cancer therapy.

Authors:  David C Fry; Lyubomir T Vassilev
Journal:  J Mol Med (Berl)       Date:  2005-11-11       Impact factor: 4.599

8.  Structural basis for binding of Smac/DIABLO to the XIAP BIR3 domain.

Authors:  Z Liu; C Sun; E T Olejniczak; R P Meadows; S F Betz; T Oost; J Herrmann; J C Wu; S W Fesik
Journal:  Nature       Date:  2000 Dec 21-28       Impact factor: 49.962

9.  Structure of the C-terminal region of p21(WAF1/CIP1) complexed with human PCNA.

Authors:  J M Gulbis; Z Kelman; J Hurwitz; M O'Donnell; J Kuriyan
Journal:  Cell       Date:  1996-10-18       Impact factor: 41.582

10.  [Determination of enzymatic catalysis for the cis-trans-isomerization of peptide binding in proline-containing peptides].

Authors:  G Fischer; H Bang; C Mech
Journal:  Biomed Biochim Acta       Date:  1984
View more
  10 in total

1.  Chemical biologists gather in Heidelberg.

Authors:  Maja Köhn; Carsten Schultz
Journal:  Nat Chem Biol       Date:  2009-02       Impact factor: 15.040

2.  Discovery of a novel ligand that modulates the protein-protein interactions of the AAA+ superfamily oncoprotein reptin.

Authors:  Alan R Healy; Douglas R Houston; Lucy Remnant; Anne-Sophie Huart; Veronika Brychtova; Magda M Maslon; Olivia Meers; Petr Muller; Adam Krejci; Elizabeth A Blackburn; Borek Vojtesek; Lenka Hernychova; Malcolm D Walkinshaw; Nicholas J Westwood; Ted R Hupp
Journal:  Chem Sci       Date:  2015-03-20       Impact factor: 9.825

3.  Structure-based and ligand-based virtual screening of novel methyltransferase inhibitors of the dengue virus.

Authors:  See Ven Lim; Mohd Basyaruddin A Rahman; Bimo A Tejo
Journal:  BMC Bioinformatics       Date:  2011-11-30       Impact factor: 3.169

4.  Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2.

Authors:  Douglas R Houston; Li-Hsuan Yen; Simon Pettit; Malcolm D Walkinshaw
Journal:  PLoS One       Date:  2015-04-17       Impact factor: 3.240

5.  UFSRAT: Ultra-fast Shape Recognition with Atom Types--the discovery of novel bioactive small molecular scaffolds for FKBP12 and 11βHSD1.

Authors:  Steven Shave; Elizabeth A Blackburn; Jillian Adie; Douglas R Houston; Manfred Auer; Scott P Webster; Paul Taylor; Malcolm D Walkinshaw
Journal:  PLoS One       Date:  2015-02-06       Impact factor: 3.240

Review 6.  PLK1, A Potential Target for Cancer Therapy.

Authors:  Zhixian Liu; Qingrong Sun; Xiaosheng Wang
Journal:  Transl Oncol       Date:  2016-11-24       Impact factor: 4.243

Review 7.  Large-scale integrated super-computing platform for next generation virtual drug discovery.

Authors:  Wayne Mitchell; Shunji Matsumoto
Journal:  Curr Opin Chem Biol       Date:  2011-06-30       Impact factor: 8.822

Review 8.  Mimicking Strategy for Protein-Protein Interaction Inhibitor Discovery by Virtual Screening.

Authors:  Ke-Jia Wu; Pui-Man Lei; Hao Liu; Chun Wu; Chung-Hang Leung; Dik-Lung Ma
Journal:  Molecules       Date:  2019-12-04       Impact factor: 4.411

9.  Discovery of a new class of inhibitors for the protein arginine deiminase type 4 (PAD4) by structure-based virtual screening.

Authors:  Chian Ying Teo; Steven Shave; Adam Leow Thean Chor; Abu Bakar Salleh; Mohd Basyaruddin Bin Abdul Rahman; Malcolm D Walkinshaw; Bimo A Tejo
Journal:  BMC Bioinformatics       Date:  2012-12-13       Impact factor: 3.169

10.  A Review on Parallel Virtual Screening Softwares for High-Performance Computers.

Authors:  Natarajan Arul Murugan; Artur Podobas; Davide Gadioli; Emanuele Vitali; Gianluca Palermo; Stefano Markidis
Journal:  Pharmaceuticals (Basel)       Date:  2022-01-04
  10 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.