(Q42242201)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

title

Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4 (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

1 reference

1 reference

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

Francois Berenger

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

author name string

Ashutosh Kumar

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

Kam Y J Zhang

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

publication date

21 January 2014

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

5 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

volume

28

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

issue

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

page(s)

363-373

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

https://scigraph.springernature.com/pub.10.1007/s10822-013-9702-2

5 March 2020

exact match

0 references

cites work

The future of virtual compound screening

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Virtual screening in drug design

21 January 2018

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The SAMPL2 blind prediction challenge: introduction and overview.

21 January 2018

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Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

21 January 2018

1 reference

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In search of second-generation HIV integrase inhibitors: targeting integration beyond strand transfer

21 January 2018

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Small Molecule Inhibitors of the LEDGF Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Identification of the LEDGF/p75 binding site in HIV-1 integrase

21 January 2018

1 reference

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Virus evolution reveals an exclusive role for LEDGF/p75 in chromosomal tethering of HIV.

21 January 2018

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Identification of small peptides inhibiting the integrase-LEDGF/p75 interaction through targeting the cellular co-factor

21 January 2018

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https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication

21 January 2018

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Fragment based drug design: from experimental to computational approaches.

21 January 2018

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Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design

21 January 2018

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https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

21 January 2018

1 reference

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Structural basis for the recognition between HIV-1 integrase and transcriptional coactivator p75.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Conformer generation with OMEGA: learning from the data set and the analysis of failures

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Development and validation of a genetic algorithm for flexible docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

21 January 2018

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Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

21 January 2018

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https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Generalized born models of macromolecular solvation effects

21 January 2018

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DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction

21 January 2018

1 reference

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Small-molecule inhibitors of protein-protein interactions: how to mimic a protein partner

21 January 2018

1 reference

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Protein interface pharmacophore mapping tools for small molecule protein: protein interaction inhibitor discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Pharmacophore modelling as a virtual screening tool for the discovery of small molecule protein-protein interaction inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

Structure based discovery of small molecule suppressors targeting bacterial lysozyme inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

The discovery of novel human androgen receptor antagonist chemotypes using a combined pharmacophore screening procedure.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9702-2

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

21 January 2018

1 reference

12 December 2020

Theory and applications of the generalized Born solvation model in macromolecular simulations

1 reference

12 December 2020

Blind prediction of HIV integrase binding from the SAMPL4 challenge

1 reference

12 December 2020

SAMPL4 & DOCK3.7: lessons for automated docking procedures

1 reference

12 December 2020

SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

1 reference

12 December 2020

Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge

1 reference

12 December 2020

10.1007/S10822-013-9702-2

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

DBLP publication ID

journals/jcamd/VoetKBZ14

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1028797166

0 references

Fatcat ID

release_m5txdfsuwfa3ta64uckxkrszwa

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/m5txdfsuwfa3ta64uckxkrszwa

24 November 2022

mapped directly with Wikidata item

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24446075%20AND%20SRC:MED&resulttype=core&format=json