(Q34173497)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

title

FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

1 reference

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

0 references

Karina S Machado

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

Evelyn K Schroeder

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

Elisângela M L Cohen

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

Osmar Norberto de Souza

series ordinal

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

language of work or name

English

0 references

publication date

22 December 2011

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

volume

12 Suppl 4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

page(s)

S6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

Managing protein flexibility in docking and its applications

24 January 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Genomic-scale prioritization of drug targets: the TDR Targets database

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Target flexibility: an emerging consideration in drug discovery and design

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Flexible ligand docking to multiple receptor conformations: a practical alternative

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Flexible ligand-flexible protein docking in protein kinase systems

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Setting up a large set of protein-ligand PDB complexes for the development and validation of knowledge-based docking algorithms

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

BioWMS: a web-based Workflow Management System for bioinformatics

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Enoyl reductases as targets for the development of anti-tubercular and anti-malarial agents.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Mechanism of thioamide drug action against tuberculosis and leprosy

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

BioMoby extensions to the Taverna workflow management and enactment software

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Ensemble docking of multiple protein structures: considering protein structural variations in molecular docking.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

The drug development crisis: efficiency and safety

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Slow-onset inhibition of 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis by an inorganic complex.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Combining docking and molecular dynamic simulations in drug design

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

The Amber biomolecular simulation programs

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

ZINC--a free database of commercially available compounds for virtual screening

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Conformational flexibility models for the receptor in structure based drug design.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Drugs that inhibit mycolic acid biosynthesis in Mycobacterium tuberculosis

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

FlexE: efficient molecular docking considering protein structure variations.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Activation of the pro-drug ethionamide is regulated in mycobacteria

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Developing a dynamic pharmacophore model for HIV-1 integrase.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Drug discovery: a historical perspective

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

5 July 2018

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

SWISS-MODEL and the Swiss-PdbViewer: an environment for comparative protein modeling

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

inhA, a gene encoding a target for isoniazid and ethionamide in Mycobacterium tuberculosis

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Crystal structure and function of the isoniazid target of Mycobacterium tuberculosis

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Ligand—protein docking and rational drug design

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Structure-based strategies for drug design and discovery

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Comparative evaluation of 11 scoring functions for molecular docking

5 July 2018

1 reference

https://api.crossref.org/works/10.1186%2F1471-2164-12-S4-S6

Protein flexibility in ligand docking and virtual screening to protein kinases.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1471-2164-12-S4-S6

Low-cost anti-HIV compounds: potential application for AIDS therapy in developing countries

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1471-2164-12-S4-S6

Prediction of the binding sites of huperzine A in acetylcholinesterase by docking studies

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1471-2164-12-S4-S6

Computational drug design accommodating receptor flexibility: the relaxed complex scheme

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1471-2164-12-S4-S6

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1471-2164-12-S4-S6

Molecular dynamics simulation studies of the wild-type, I21V, and I16T mutants of isoniazid-resistant Mycobacterium tuberculosis enoyl reductase (InhA) in complex with NADH: toward the understanding of NADH-InhA different affinities

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1471-2164-12-S4-S6

An inorganic iron complex that inhibits wild-type and an isoniazid-resistant mutant 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis.

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3287589

Molecular dynamics simulations of biomolecules

28 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22369186

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

100,000 protein structures for the biologist

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22369186

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1186/1471-2164-12-S4-S6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22369186%20AND%20SRC:MED&resulttype=core&format=json

24 January 2020

PubMed publication ID

22369186

1 reference