4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening (Q42868907)

9 November 2017

4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening (English)

1 reference

9 November 2017

3

Georg Hinselmann

1 reference

9 November 2017

4

Andreas Zell

1 reference

9 November 2017

Andreas Jahn

1

1 reference

PMCID

3156737

9 November 2017

Lars Rosenbaum

series ordinal

2

1 reference

9 November 2017

6 July 2011

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Journal of Cheminformatics

9 November 2017

1 reference

9 November 2017

3

1 reference

9 November 2017

1

1 reference

9 November 2017

23

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Creative Commons Attribution 2.0 Generic

9 November 2017

start time

6 July 2011

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

exact match

https://scigraph.springernature.com/pub.10.1186/1758-2946-3-23

0 references

cites work

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Drug-like bioactive structures and conformational coverage with the LigPrep/ConfGen suite: comparison to programs MOE and catalyst

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Application of 3D Zernike descriptors to shape-based ligand similarity searching

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Optimal assignment methods for ligand-based virtual screening

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

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

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

ShaEP: molecular overlay based on shape and electrostatic potential

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

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

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

FieldScreen: virtual screening using molecular fields. Application to the DUD data set.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Benchmarking sets for molecular docking

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

The use of three-dimensional shape and electrostatic similarity searching in the identification of a melanin-concentrating hormone receptor 1 antagonist

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Pharmacophore discovery--lessons learned

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Integration of virtual and high-throughput screening

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Is there a difference between leads and drugs? A historical perspective

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Flexophore, a new versatile 3D pharmacophore descriptor that considers molecular flexibility

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Toward high throughput 3D virtual screening using spherical harmonic surface representations.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

Treating chemical diversity in QSAR analysis: modeling diverse HIV-1 integrase inhibitors using 4D fingerprints.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

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

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

4D-fingerprints, universal QSAR and QSPR descriptors

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3156737

One-dimensional molecular representations and similarity calculations: methodology and validation

16 August 2018

1 reference

12 December 2020

1 reference

12 December 2020

Measuring CAMD technique performance: a virtual screening case study in the design of validation experiments

1 reference

12 December 2020

Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology

1 reference

12 December 2020

Better than random? The chemotype enrichment problem

1 reference

12 December 2020

Atomic local neighborhood flexibility incorporation into a structured similarity measure for QSAR

1 reference

12 December 2020

Unconventional 2D shape similarity method affords comparable enrichment as a 3D shape method in virtual screening experiments

1 reference

12 December 2020

ConfGen: a conformational search method for efficient generation of bioactive conformers

1 reference

12 December 2020

Probabilistic Modeling of Conformational Space for 3D Machine Learning Approaches

1 reference

12 December 2020

Boltzmann-Enhanced Flexible Atom-Pair Kernel with Dynamic Dimension Reduction.

1 reference

12 December 2020

A new look at the statistical model identification

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-3-23

Kernel Functions for Attributed Molecular Graphs – A New Similarity-Based Approach to ADME Prediction in Classification and Regression

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-3-23

A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-3-23

Estimating the Dimension of a Model

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-3-23

2 January 2022

Identifiers

DOI

10.1186/1758-2946-3-23

1 reference

journals/jcheminf/JahnRHZ11

9 November 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference

9 November 2017

1 reference

PMCID

3156737