Grid-based molecular footprint comparison method for docking and de novo design: application to HIVgp41 (Q33590499)

28 July 2017

Grid-based molecular footprint comparison method for docking and de novo design: application to HIVgp41 (English)

1 reference

28 July 2017

0 references

Trent E Balius

1

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author name string

William J Allen

series ordinal

2

1 reference

PubMed ID

23436713

28 July 2017

Sudipto Mukherjee

series ordinal

3

1 reference

PubMed ID

23436713

28 July 2017

Robert C Rizzo

series ordinal

4

1 reference

28 July 2017

22 February 2013

1 reference

Journal of Computational Chemistry

28 July 2017

1 reference

28 July 2017

34

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28 July 2017

1226-1240

1 reference

28 July 2017

14

1 reference

Targeting fatty acid binding protein (FABP) anandamide transporters - a novel strategy for development of anti-inflammatory and anti-nociceptive drugs

28 July 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Evaluation of DOCK 6 as a pose generation and database enrichment tool

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Designing the molecular future

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Docking validation resources: protein family and ligand flexibility experiments

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

DOCK 6: combining techniques to model RNA-small molecule complexes

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Conserved salt bridge between the N- and C-terminal heptad repeat regions of the human immunodeficiency virus type 1 gp41 core structure is critical for virus entry and inhibition

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

From docking false-positive to active anti-HIV agent

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Benchmarking sets for molecular docking

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Development and validation of a modular, extensible docking program: DOCK 5.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Computer-based de novo design of drug-like molecules

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Virtual screening of chemical libraries

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Soft docking and multiple receptor conformations in virtual screening

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

The many roles of computation in drug discovery

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

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

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

HIV-1 membrane fusion: targets of opportunity

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Evidence that a prominent cavity in the coiled coil of HIV type 1 gp41 is an attractive drug target

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

A geometric approach to macromolecule-ligand interactions

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

The refined structure of the epsilon-aminocaproic acid complex of human plasminogen kringle 4.

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

The computer program LUDI: a new method for the de novo design of enzyme inhibitors

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

Structure-based strategies for drug design and discovery

28 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4016043

SPROUT: a program for structure generation.

28 July 2018

1 reference

Core structure of gp41 from the HIV envelope glycoprotein

21 January 2018

1 reference

Footprint-based identification of viral entry inhibitors targeting HIVgp41.

21 January 2018

1 reference

Automated docking with grid-based energy evaluation

21 January 2018

1 reference

Mechanisms of viral membrane fusion and its inhibition

21 January 2018

1 reference

The Hungarian method for the assignment problem

21 January 2018

1 reference

21 January 2018

1 reference

Structure of the epidermal growth factor receptor kinase domain alone and in complex with a 4-anilinoquinazoline inhibitor

21 January 2018

1 reference

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23436713

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23436713

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1002/JCC.23245

1 reference

28 July 2017

journals/jcc/BaliusAMR13

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

28 July 2017

1 reference

PubMed ID

23436713