(Q30619853)

18 August 2017

CSAR data set release 2012: ligands, affinities, complexes, and docking decoys (English)

1 reference

18 August 2017

Emilio Xavier Esposito

object named as

Emilio Xavier Esposito

5

0 references

Heather A Carlson

object named as

Heather A Carlson

12

0 references

author name string

James B Dunbar

1

1 reference

18 August 2017

Richard D Smith

2

1 reference

18 August 2017

Kelly L Damm-Ganamet

3

1 reference

18 August 2017

Aqeel Ahmed

4

1 reference

18 August 2017

James Delproposto

6

1 reference

18 August 2017

Krishnapriya Chinnaswamy

7

1 reference

18 August 2017

You-Na Kang

8

1 reference

18 August 2017

Ginger Kubish

9

1 reference

18 August 2017

Jason E Gestwicki

10

1 reference

18 August 2017

Jeanne A Stuckey

11

1 reference

18 August 2017

10 May 2013

1 reference

Journal of Chemical Information and Modeling

18 August 2017

1 reference

18 August 2017

53

1 reference

18 August 2017

8

1 reference

18 August 2017

1842-1852

1 reference

Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Essential considerations for using protein-ligand structures in drug discovery.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Thermodynamics of aryl-dihydroxyphenyl-thiadiazole binding to human Hsp90

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

The experimental uncertainty of heterogeneous public K(i) data.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Variability in docking success rates due to dataset preparation

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 years

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

If we designed airplanes like we design drugs....

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

A new generation of crystallographic validation tools for the protein data bank

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

ChEMBL: a large-scale bioactivity database for drug discovery

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Construction and test of ligand decoy sets using MDock: community structure-activity resource benchmarks for binding mode prediction

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

CSAR benchmark exercise of 2010: selection of the protein-ligand complexes.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Healthy skepticism: assessing realistic model performance

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Determining kinetics and affinities of protein interactions using a parallel real-time label-free biosensor, the Octet

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

The Uppsala Electron-Density Server

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Retrieval of crystallographically-derived molecular geometry information.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Direct comparison of binding equilibrium, thermodynamic, and rate constants determined by surface- and solution-based biophysical methods

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

High-density miniaturized thermal shift assays as a general strategy for drug discovery

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

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

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

20 June 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=3753885

Development and validation of a genetic algorithm for flexible docking

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Computer-aided molecular design under the SWOTlight.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

A very short history of structure-based design: how did we get here and where do we need to go?

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

SERAPhiC: a benchmark for in silico fragment-based drug design.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Label-free determination of protein-ligand binding constants using mass spectrometry and validation using surface plasmon resonance and isothermal titration calorimetry

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Diverse, high-quality test set for the validation of protein-ligand docking performance.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3753885

Can we really do computer-aided drug design?

25 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23617227

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/CI4000486

1 reference

journals/jcisd/DunbarSDAEDCKKGSC13

18 August 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

18 August 2017

1 reference