Literature DB >> 15379646

Homology-based modelling of targets for rational drug design.

Heather Wieman1, Kristin Tøndel, Endre Anderssen, Finn Drabløs.   

Abstract

The current status in rational drug design using homology-based models is discussed, with focus on template selection, model building, model verification and strategies for drug design based on model structures. A novel approach for identification of unique binding site features from homology-based models, Protein Alpha Shape Similarity Analysis (PASSA) is described.

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Year:  2004        PMID: 15379646

Source DB:  PubMed          Journal:  Mini Rev Med Chem        ISSN: 1389-5575            Impact factor:   3.862


  16 in total

1.  Virtual screening and evaluation of Ketol-Acid Reducto-Isomerase (KARI) as a putative drug target for Aspergillosis.

Authors:  Vivek K Morya; Shalini Kumari; Eun-Ki Kim
Journal:  Clin Proteomics       Date:  2012-02-03       Impact factor: 3.988

2.  Protein Alpha Shape (PAS) Dock: a new gaussian-based score function suitable for docking in homology modelled protein structures.

Authors:  Kristin Tøndel; Endre Anderssen; Finn Drabløs
Journal:  J Comput Aided Mol Des       Date:  2006-05-02       Impact factor: 3.686

3.  Near-native structure refinement using in vacuo energy minimization.

Authors:  Christopher M Summa; Michael Levitt
Journal:  Proc Natl Acad Sci U S A       Date:  2007-02-20       Impact factor: 11.205

4.  Loopholes and missing links in protein modeling.

Authors:  Karen A Rossi; Carolyn A Weigelt; Akbar Nayeem; Stanley R Krystek
Journal:  Protein Sci       Date:  2007-07-27       Impact factor: 6.725

5.  Solvent dramatically affects protein structure refinement.

Authors:  Gaurav Chopra; Christopher M Summa; Michael Levitt
Journal:  Proc Natl Acad Sci U S A       Date:  2008-12-10       Impact factor: 11.205

6.  Ligand-Binding-Site Structure Refinement Using Molecular Dynamics with Restraints Derived from Predicted Binding Site Templates.

Authors:  Hugo Guterres; Hui Sun Lee; Wonpil Im
Journal:  J Chem Theory Comput       Date:  2019-10-14       Impact factor: 6.006

7.  Structure and localisation of drug binding sites on neurotransmitter transporters.

Authors:  Aina W Ravna; Ingebrigt Sylte; Svein G Dahl
Journal:  J Mol Model       Date:  2009-02-24       Impact factor: 1.810

8.  3Drefine: consistent protein structure refinement by optimizing hydrogen bonding network and atomic-level energy minimization.

Authors:  Debswapna Bhattacharya; Jianlin Cheng
Journal:  Proteins       Date:  2012-09-26

9.  Dasatinib-SIK2 Binding Elucidated by Homology Modeling, Molecular Docking, and Dynamics Simulations.

Authors:  Mingsong Shi; Lun Wang; Penghui Li; Jiang Liu; Lijuan Chen; Dingguo Xu
Journal:  ACS Omega       Date:  2021-04-15

Review 10.  Major prospects for exploring canine vector borne diseases and novel intervention methods using 'omic technologies.

Authors:  Robin B Gasser; Cinzia Cantacessi; Bronwyn E Campbell; Andreas Hofmann; Domenico Otranto
Journal:  Parasit Vectors       Date:  2011-04-13       Impact factor: 3.876

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