How to do an evaluation: pitfalls and traps (Q37064087)

18 August 2017

2 references

19 September 2019

10 November 2020

How to do an evaluation: pitfalls and traps. (English)

1 reference

biomedical investigative technique

18 August 2017

1 reference

19 September 2019

1 reference

10 November 2020

1

Paul C D Hawkins

1 reference

18 August 2017

4

Anthony Nicholls

1 reference

18 August 2017

Gregory L Warren

2

1 reference

18 August 2017

A Geoffrey Skillman

series ordinal

3

1 reference

18 August 2017

language of work or name

1 reference

23 January 2008

3 references

Journal of Computer - Aided Molecular Design

18 August 2017

19 September 2019

10 November 2020

3 references

18 August 2017

19 September 2019

10 November 2020

22

1 reference

18 August 2017

3-4

1 reference

18 August 2017

179-190

1 reference

Comparison of topological, shape, and docking methods in virtual screening.

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Frog: a FRee Online druG 3D conformation generator.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Benchmarking sets for molecular docking

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

A critical assessment of docking programs and scoring functions

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Parameter estimation for scoring protein-ligand interactions using negative training data

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

MolDock: a new technique for high-accuracy molecular docking

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Comparing protein-ligand docking programs is difficult.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Virtual docking approaches to protein kinase B inhibition.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Comparative study of several algorithms for flexible ligand docking

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Virtual screening to enrich hit lists from high-throughput screening: a case study on small-molecule inhibitors of angiogenin.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

A new test set for validating predictions of protein-ligand interaction.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Assessing the accuracy of prediction algorithms for classification: an overview

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Validation of protein crystal structures

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

29 September 2017

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=2270916

Remarks about protein structure precision

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Contact area difference (CAD): a robust measure to evaluate accuracy of protein models

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Development and validation of a genetic algorithm for flexible docking

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Errors in protein structures

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

The meaning and use of the area under a receiver operating characteristic (ROC) curve

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

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

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Ph4Dock: pharmacophore-based protein-ligand docking

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Virtual screening using protein-ligand docking: avoiding artificial enrichment.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

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

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Comparison of assay technologies for a tyrosine kinase assay generates different results in high throughput screening

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Rearrangement of Cruickshank's formulae for the diffraction-component precision index.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Comparison of Shape-Matching and Docking as Virtual Screening Tools

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2270916

Assessing the performance of OMEGA with respect to retrieving bioactive conformations

4 December 2018

1 reference

12 December 2020

Protocols for bridging the peptide to nonpeptide gap in topological similarity searches

1 reference

12 December 2020

Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4

1 reference

12 December 2020

3D QSAR methods: Phase and Catalyst compared

1 reference

12 December 2020

Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations

1 reference

12 December 2020

Assessing the discriminatory power of scoring functions for virtual screening

1 reference

12 December 2020

Successful Virtual Screening of a Chemical Database for Farnesyltransferase Inhibitor Leads

1 reference

12 December 2020

A distance function for retrieval of active molecules from complex chemical space representations

1 reference

12 December 2020

Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools

1 reference

12 December 2020

10.1007/S10822-007-9166-3

Identifiers

DOI

1 reference

journals/jcamd/HawkinsWSN08

18 August 2017

1 reference

DBLP Dataset 2021-01-02

release_f6myfifmmng5hn3tkb5nxash2i

28 January 2021

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/f6myfifmmng5hn3tkb5nxash2i

24 November 2022

mapped directly with Wikidata item

1 reference

18 August 2017

PubMed publication ID

18217218

1 reference