Literature DB >> 8723313

Automated docking of flexible ligands: applications of AutoDock.

D S Goodsell1, G M Morris, A J Olson.   

Abstract

AutoDock is a suite of C programs used to predict the bound conformations of a small, flexible ligand to a macromolecular target of known structure. The technique combines simulated annealing for conformation searching with a rapid grid-based method of energy evaluation. This paper reviews recent applications of the technique and describes the enhancements included in the current release.

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Year:  1996        PMID： 8723313     DOI： 10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6

Source DB:  PubMed          Journal:  J Mol Recognit        ISSN： 0952-3499            Impact factor:   2.137


  349 in total

1.  MCDOCK: a Monte Carlo simulation approach to the molecular docking problem.

Authors:  M Liu; S Wang
Journal:  J Comput Aided Mol Des       Date:  1999-09       Impact factor: 3.686

2.  Comparison of two implementations of the incremental construction algorithm in flexible docking of thrombin inhibitors.

Authors:  R M Knegtel; D M Bayada; R A Engh; W von der Saal; V J van Geerestein; P D Grootenhuis
Journal:  J Comput Aided Mol Des       Date:  1999-03       Impact factor: 3.686

3.  Functional concerted motions in the bovine serum retinol-binding protein.

Authors:  P L Chau; D M van Aalten; R P Bywater; J B Findlay
Journal:  J Comput Aided Mol Des       Date:  1999-01       Impact factor: 3.686

4.  Receptor-based 3D QSAR analysis of estrogen receptor ligands--merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods.

Authors:  W Sippl
Journal:  J Comput Aided Mol Des       Date:  2000-08       Impact factor: 3.686

5.  Identification of novel inhibitors for a low molecular weight protein tyrosine phosphatase via virtual screening.

Authors:  Kristoff T Homan; Deepa Balasubramaniam; Adam P R Zabell; Olaf Wiest; Paul Helquist; Cynthia V Stauffacher
Journal:  Bioorg Med Chem       Date:  2010-04-21       Impact factor: 3.641

6.  Modified AutoDock for accurate docking of protein kinase inhibitors.

Authors:  Oleksandr V Buzko; Anthony C Bishop; Kevan M Shokat
Journal:  J Comput Aided Mol Des       Date:  2002-02       Impact factor: 3.686

7.  On the evaluation and optimization of protein X-ray structures for pKa calculations.

Authors:  Jens Erik Nielsen; J Andrew McCammon
Journal:  Protein Sci       Date:  2003-02       Impact factor: 6.725

8.  Development of biologically active compounds by combining 3D QSAR and structure-based design methods.

Authors:  Wolfgang Sippl
Journal:  J Comput Aided Mol Des       Date:  2002-11       Impact factor: 3.686

9.  Biosynthesis of mycobacterial methylmannose polysaccharides requires a unique 1-O-methyltransferase specific for 3-O-methylated mannosides.

Authors:  Jorge Ripoll-Rozada; Mafalda Costa; José A Manso; Ana Maranha; Vanessa Miranda; André Sequeira; M Rita Ventura; Sandra Macedo-Ribeiro; Pedro José Barbosa Pereira; Nuno Empadinhas
Journal:  Proc Natl Acad Sci U S A       Date:  2019-01-03       Impact factor: 11.205

10.  Identification of a heparin-binding motif on adeno-associated virus type 2 capsids.

Authors:  A Kern; K Schmidt; C Leder; O J Müller; C E Wobus; K Bettinger; C W Von der Lieth; J A King; J A Kleinschmidt
Journal:  J Virol       Date:  2003-10       Impact factor: 5.103
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