(Q34347842)

1 August 2017

How similar are those molecules after all? Use two descriptors and you will have three different answers (English)

1 reference

1 August 2017

Andreas Bender

1

1 reference

PubMed ID

22822717

1 August 2017

language of work or name

English

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publication date

16 September 2010

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Expert Opinion on Drug Discovery

1 August 2017

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1 August 2017

5

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1 August 2017

1141-1151

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1 August 2017

12

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https://api.crossref.org/works/10.1517%2F17460441.2010.517832

1 August 2017

1 reference

Why do we need so many chemical similarity search methods?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

What has virtual screening ever done for drug discovery?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Pharmacophore-based virtual screening: a review of recent applications

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Essential factors for successful virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

21 January 2018

Drug-binding databases

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Benchmarking sets for molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Extended-connectivity fingerprints

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Prospective validation of a comprehensive in silico hERG model and its applications to commercial compound and drug databases

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

The properties of known drugs. 1. Molecular frameworks

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Assessment of structural diversity in combinatorial synthesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Diversity-oriented synthesis; a spectrum of approaches and results

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Noncovalent interactions: defining cooperativity. Ligand binding aided by reduced dynamic behavior of receptors. Binding of bacterial cell wall analogues to ristocetin A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Fragment-based lead discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Comparison of ligand- and structure-based virtual screening on the DUD data set.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Critical comparison of virtual screening methods against the MUV data set.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Comparison of structure- and ligand-based virtual screening protocols considering hit list complementarity and enrichment factors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Combination of fingerprint-based similarity coefficients using data fusion

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Bayesian modeling in virtual high throughput screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Ultrafast shape recognition to search compound databases for similar molecular shapes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

McMaster University data-mining and docking competition: computational models on the catwalk

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Comparison data sets for benchmarking QSAR methodologies in lead optimization

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

Improving the Search Performance of Extended Connectivity Fingerprints through Activity-Oriented Feature Filtering and Application of a Bit-Density-Dependent Similarity Function

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

The effect of structural redundancy in validation sets on virtual screening performance

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.517832

10.1517/17460441.2010.517832

21 January 2018

Identifiers

DOI

1 reference

1 August 2017

1 reference

PubMed ID

22822717