Literature DB >> 8527835

Docking small-molecule ligands into active sites.

G Jones1, P Willett.   

Abstract

Docking involves the development of computer algorithms that evaluate the binding modes of putative ligands in receptor sites. The principal advances of the past year have been the development of new algorithmic approaches, several of which incorporate conformational flexibility, and the increased use of docking to identify leads in drug-discovery programmes.

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Year:  1995        PMID： 8527835     DOI： 10.1016/0958-1669(95)80107-3

Source DB:  PubMed          Journal:  Curr Opin Biotechnol        ISSN： 0958-1669            Impact factor:   9.740


  12 in total

1.  The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase.

Authors:  C W Murray; C A Baxter; A D Frenkel
Journal:  J Comput Aided Mol Des       Date:  1999-11       Impact factor: 3.686

2.  Deciphering common failures in molecular docking of ligand-protein complexes.

Authors:  G M Verkhivker; D Bouzida; D K Gehlhaar; P A Rejto; S Arthurs; A B Colson; S T Freer; V Larson; B A Luty; T Marrone; P W Rose
Journal:  J Comput Aided Mol Des       Date:  2000-11       Impact factor: 3.686

3.  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

Review 4.  Evolutionary algorithms in computer-aided molecular design.

Authors:  D E Clark; D R Westhead
Journal:  J Comput Aided Mol Des       Date:  1996-08       Impact factor: 3.686

5.  A comparison of heuristic search algorithms for molecular docking.

Authors:  D R Westhead; D E Clark; C W Murray
Journal:  J Comput Aided Mol Des       Date:  1997-05       Impact factor: 3.686

6.  Exploring a structural protein-drug interactome for new therapeutics in lung cancer.

Authors:  Xiaodong Peng; Fang Wang; Liwei Li; Khuchtumur Bum-Erdene; David Xu; Bo Wang; Anthony A Sinn; Karen E Pollok; George E Sandusky; Lang Li; John J Turchi; Shadia I Jalal; Samy O Meroueh
Journal:  Mol Biosyst       Date:  2014-01-09

7.  Discovery of a novel series of inhibitors of lymphoid tyrosine phosphatase with activity in human T cells.

Authors:  Stephanie M Stanford; Divya Krishnamurthy; Matthew D Falk; Rossella Messina; Bikash Debnath; Sheng Li; Tong Liu; Roza Kazemi; Russell Dahl; Yantao He; Xiao Yu; Andrew C Chan; Zhong-Yin Zhang; Amy M Barrios; Virgil L Woods; Nouri Neamati; Nunzio Bottini
Journal:  J Med Chem       Date:  2011-02-22       Impact factor: 7.446

8.  Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2.

Authors:  Matthew P Baumgartner; David A Evans
Journal:  J Comput Aided Mol Des       Date:  2017-11-10       Impact factor: 3.686

9.  Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study.

Authors:  Shafi Mahmud; Suvro Biswas; Gobindo Kumar Paul; Mohasana Akter Mita; Shamima Afrose; Md Robiul Hasan; Mst Sharmin Sultana Shimu; Mohammad Abu Raihan Uddin; Md Salah Uddin; Shahriar Zaman; K M Kaderi Kibria; Md Arif Khan; Talha Bin Emran; Md Abu Saleh
Journal:  Arab J Chem       Date:  2021-07-14       Impact factor: 5.165

10.  Yeast biological networks unfold the interplay of antioxidants, genome and phenotype, and reveal a novel regulator of the oxidative stress response.

Authors:  Jose M Otero; Manos A Papadakis; D B R K Gupta Udatha; Jens Nielsen; Gianni Panagiotou
Journal:  PLoS One       Date:  2010-10-25       Impact factor: 3.240
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