(Q35989427)

11 August 2017

Computational protein-ligand docking and virtual drug screening with the AutoDock suite (English)

1 reference

11 August 2017

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computational biology

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5

David S Goodsell

1 reference

11 August 2017

Stefano Forli

1

1 reference

11 August 2017

Ruth Huey

2

1 reference

11 August 2017

Michael E Pique

3

1 reference

11 August 2017

Michel F Sanner

4

1 reference

11 August 2017

Arthur J Olson

6

1 reference

11 August 2017

language of work or name

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14 April 2016

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11 August 2017

1 reference

11 August 2017

11

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11 August 2017

5

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11 August 2017

905-919

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Covalent docking using autodock: Two-point attractor and flexible side chain methods

11 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

A virtual screen discovers novel, fragment-sized inhibitors of Mycobacterium tuberculosis InhA

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Protein-ligand docking in the new millennium--a retrospective of 10 years in the field

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Protein flexibility in virtual screening: the BACE-1 case study

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Virtual Screening with AutoDock: Theory and Practice

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Fragment-Based Screen against HIV Protease

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Stabilizers of the Max homodimer identified in virtual ligand screening inhibit Myc function

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

A semiempirical free energy force field with charge-based desolvation

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Rapid Diversity‐Oriented Synthesis in Microtiter Plates for In Situ Screening of HIV Protease Inhibitors

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Crystal structures of the kinase domain of c-Abl in complex with the small molecule inhibitors PD173955 and imatinib (STI-571)

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Structural mechanism for STI-571 inhibition of abelson tyrosine kinase

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Automated docking of flexible ligands: applications of AutoDock

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Automated docking of substrates to proteins by simulated annealing

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

A force field with discrete displaceable waters and desolvation entropy for hydrated ligand docking

2 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Automated docking in crystallography: analysis of the substrates of aconitase

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Automated prediction of ligand-binding sites in proteins

11 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

1,2,3-triazole as a peptide surrogate in the rapid synthesis of HIV-1 protease inhibitors

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Docking of 4-oxalocrotonate tautomerase substrates: implications for the catalytic mechanism.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4868550

Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling

24 September 2018

1 reference

Crossref

https://api.crossref.org/works/10.1038%2FNPROT.2016.051

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1038%2FNPROT.2016.051

Redox-based probes for protein tyrosine phosphatases

31 March 2020

1 reference

Crossref

https://api.crossref.org/works/10.1038%2FNPROT.2016.051

31 March 2020

Identifiers

DOI

10.1038/NPROT.2016.051

1 reference

Dimensions Publication ID

11 August 2017

0 references

1 reference

11 August 2017

PubMed publication ID

27077332

1 reference