(Q46050747)

19 December 2017

title

D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies (English)

1 reference

19 December 2017

6

Chenghua Shao

1 reference

19 December 2017

Zied Gaieb

1

1 reference

19 December 2017

Shuai Liu

2

1 reference

19 December 2017

Symon Gathiaka

3

1 reference

19 December 2017

Michael Chiu

4

1 reference

19 December 2017

Huanwang Yang

5

1 reference

19 December 2017

Victoria A Feher

7

1 reference

19 December 2017

W Patrick Walters

8

1 reference

19 December 2017

Bernd Kuhn

9

1 reference

19 December 2017

Markus G Rudolph

10

1 reference

19 December 2017

Stephen K Burley

11

1 reference

19 December 2017

Michael K Gilson

12

1 reference

19 December 2017

Rommie E Amaro

13

1 reference

19 December 2017

publication date

4 December 2017

1 reference

19 December 2017

Journal of Computer - Aided Molecular Design

published in

1 reference

19 December 2017

https://scigraph.springernature.com/pub.10.1007/s10822-017-0088-4

exact match

0 references

cites work

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29 September 2018

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29 September 2018

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29 September 2018

1 reference

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29 September 2018

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29 September 2018

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29 September 2018

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29 September 2018

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29 September 2018

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29 September 2018

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29 September 2018

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29 September 2018

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29 September 2018

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29 September 2018

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CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric series

29 September 2018

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CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.

29 September 2018

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Studies in mice, hamsters, and rats demonstrate that repression of hepatic apoA-I expression by taurocholic acid in mice is not mediated by the farnesoid-X-receptor

29 September 2018

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Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties

29 September 2018

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Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes

29 September 2018

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Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods

29 September 2018

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29 September 2018

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

29 September 2018

1 reference

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29 September 2018

1 reference

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Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

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

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

A general method for hyperquenching protein crystals

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

Secondary-structure matching (SSM), a new tool for fast protein structure alignment in three dimensions

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

Refinement of severely incomplete structures with maximum likelihood in BUSTER-TNT

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

A hierarchical approach to all-atom protein loop prediction

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

The many roles of computation in drug discovery

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

Macromolecular TLS refinement in REFMAC at moderate resolutions

29 September 2018

1 reference

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Molecular basis for feedback regulation of bile acid synthesis by nuclear receptors

29 September 2018

1 reference

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Endogenous bile acids are ligands for the nuclear receptor FXR/BAR

29 September 2018

1 reference

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Bile acids: natural ligands for an orphan nuclear receptor

29 September 2018

1 reference

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Identification of a nuclear receptor for bile acids

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

Development of a scintillation proximity assay for peroxisome proliferator-activated receptor gamma ligand binding domain

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

Relationship between the inhibition constant (K1) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction

29 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5767524

On the Role of the Crystal Environment in Determining Protein Side-chain Conformations

29 September 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-017-0088-4

Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29204945

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

The Collaborative Drug Discovery (CDD) database

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29204945

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29204945

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of ...

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI00063A006

10.1007/S10822-017-0088-4

12 September 2021

Identifiers

DOI

1 reference

19 December 2017

journals/jcamd/GaiebLGCYSFWKRB18

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

0 references

1 reference

19 December 2017