(Q51900328)

17 April 2018

title

Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios. (English)

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17 April 2018

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3

Johann Gasteiger

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17 April 2018

Tudor I Oprea

2

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author name string

Dimitar P Hristozov

series ordinal

1

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17 April 2018

publication date

1 October 2007

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17 April 2018

Journal of Computer - Aided Molecular Design

published in

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17 April 2018

volume

21

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17 April 2018

issue

10-11

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17 April 2018

page(s)

617-640

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17 April 2018

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

cites work

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Crossref

https://api.crossref.org/works/10.1007%2FS10822-007-9145-8

A method of comparing the areas under receiver operating characteristic curves derived from the same cases

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-007-9145-8

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

21 January 2018

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12 December 2020

Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors

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12 December 2020

Do structurally similar molecules have similar biological activity?

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12 December 2020

Comparison of correlation vector methods for ligand-based similarity searching.

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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

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12 December 2020

A critical assessment of docking programs and scoring functions

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12 December 2020

Mining high-throughput screening data of combinatorial libraries: development of a filter to distinguish hits from nonhits

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12 December 2020

Use of structure descriptors to discriminate between modes of toxic action of phenols

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12 December 2020

Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures

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12 December 2020

Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures

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12 December 2020

Virtual and biomolecular screening converge on a selective agonist for GPR30.

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12 December 2020

Why do we need so many chemical similarity search methods?

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12 December 2020

Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: dopamine and benzodiazepine agonists.

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12 December 2020

Robust ligand-based modeling of the biological targets of known drugs

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12 December 2020

Integrating virtual screening in lead discovery

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12 December 2020

"Bayes affinity fingerprints" improve retrieval rates in virtual screening and define orthogonal bioactivity space: when are multitarget drugs a feasible concept?

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12 December 2020

Ligand-based virtual screening by novelty detection with self-organizing maps

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12 December 2020

Docking and scoring in virtual screening for drug discovery: methods and applications

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12 December 2020

Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information

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12 December 2020

Protein-ligand docking: current status and future challenges

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12 December 2020

Integration of virtual and high-throughput screening

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12 December 2020

Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.

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12 December 2020

Hit and lead generation: beyond high-throughput screening

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12 December 2020

Evaluation of machine-learning methods for ligand-based virtual screening

1 reference

12 December 2020

Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors

1 reference

12 December 2020

10.1007/S10822-007-9145-8

Identifiers

DOI

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17 April 2018

journals/jcamd/HristozovOG07

DBLP publication ID

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DBLP Dataset 2021-01-02

28 January 2021

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17 April 2018