Literature DB >> 10981625

Recent advances in structure-based rational drug design.

P J Gane1, P M Dean.   

Abstract

Two approaches to structure-based drug design, that is, the docking of known compounds into a target protein and molecular assembly in situ, are seen to be merging technologies. The need for structural information about drug-protein complexes is now fundamental for drug discovery.

Mesh：

Year:  2000        PMID： 10981625     DOI： 10.1016/s0959-440x(00)00105-6

Source DB:  PubMed          Journal:  Curr Opin Struct Biol        ISSN： 0959-440X            Impact factor:   6.809


  20 in total

1.  Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study.

Authors:  Albert Salichs; M López; V Segarra; Modesto Orozco; F Javier Luque
Journal:  J Comput Aided Mol Des       Date:  2002 Aug-Sep       Impact factor: 3.686

2.  Flexible docking under pharmacophore type constraints.

Authors:  Sally A Hindle; Matthias Rarey; Christian Buning; Thomas Lengaue
Journal:  J Comput Aided Mol Des       Date:  2002-02       Impact factor: 3.686

3.  Further development and validation of empirical scoring functions for structure-based binding affinity prediction.

Authors:  Renxiao Wang; Luhua Lai; Shaomeng Wang
Journal:  J Comput Aided Mol Des       Date:  2002-01       Impact factor: 3.686

4.  Binding site characteristics in structure-based virtual screening: evaluation of current docking tools.

Authors:  Tanja Schulz-Gasch; Martin Stahl
Journal:  J Mol Model       Date:  2003-01-14       Impact factor: 1.810

Review 5.  Asparagine synthetase chemotherapy.

Authors:  Nigel G J Richards; Michael S Kilberg
Journal:  Annu Rev Biochem       Date:  2006       Impact factor: 23.643

6.  Molecular recognition in the case of flexible targets.

Authors:  Anthony Ivetac; J Andrew McCammon
Journal:  Curr Pharm Des       Date:  2011       Impact factor: 3.116

7.  Computational ligand-based rational design: Role of conformational sampling and force fields in model development.

Authors:  Jihyun Shim; Alexander D Mackerell
Journal:  Medchemcomm       Date:  2011-05       Impact factor: 3.597

Review 8.  Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach.

Authors:  Chayan Acharya; Andrew Coop; James E Polli; Alexander D Mackerell
Journal:  Curr Comput Aided Drug Des       Date:  2011-03       Impact factor: 1.606

9.  CHARMM-GUI Ligand Binder for absolute binding free energy calculations and its application.

Authors:  Sunhwan Jo; Wei Jiang; Hui Sun Lee; Benoît Roux; Wonpil Im
Journal:  J Chem Inf Model       Date:  2012-12-20       Impact factor: 4.956

Review 10.  Emerging methods for ensemble-based virtual screening.

Authors:  Rommie E Amaro; Wilfred W Li
Journal:  Curr Top Med Chem       Date:  2010       Impact factor: 3.295
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