(Q39951742)

15 September 2017

Estimation of the applicability domain of kernel-based machine learning models for virtual screening (English)

1 reference

15 September 2017

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1 reference

3

Georg Hinselmann

1 reference

15 September 2017

4

Andreas Zell

1 reference

15 September 2017

Nikolas Fechner

1

1 reference

15 September 2017

Andreas Jahn

series ordinal

2

1 reference

15 September 2017

language of work or name

1 reference

11 March 2010

1 reference

Journal of Cheminformatics

15 September 2017

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15 September 2017

2

1 reference

15 September 2017

1

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15 September 2017

2

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Creative Commons Attribution 2.0 Generic

15 September 2017

start time

11 March 2010

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

cites work

Optimal assignment methods for ligand-based virtual screening

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Performance of machine learning methods for ligand-based virtual screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Comparative analysis of machine learning methods in ligand-based virtual screening of large compound libraries

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Machine learning in virtual screening.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

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

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

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

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Ligand docking and structure-based virtual screening in drug discovery

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

One- to four-dimensional kernels for virtual screening and the prediction of physical, chemical, and biological properties.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Benchmarking sets for molecular docking

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

The Pharmacophore Kernel for Virtual Screening with Support Vector Machines

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Graph kernels for chemical informatics

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

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

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

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

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Integration of virtual and high-throughput screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Estimating the support of a high-dimensional distribution

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

A geometric approach to macromolecule-ligand interactions

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

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

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Empirical scoring functions for advanced protein-ligand docking with PLANTS.

17 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Kernel approach to molecular similarity based on iterative graph similarity.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

SAR index: quantifying the nature of structure-activity relationships

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Machine learning models for lipophilicity and their domain of applicability.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Accurate solubility prediction with error bars for electrolytes: a machine learning approach.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Graph kernels for molecular structure-activity relationship analysis with support vector machines.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Development of linear, ensemble, and nonlinear models for the prediction and interpretation of the biological activity of a set of PDGFR inhibitors.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

A comparison of methods for modeling quantitative structure-activity relationships

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Identification of orally active, potent, and selective 4-piperazinylquinazolines as antagonists of the platelet-derived growth factor receptor tyrosine kinase family

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

New support vector algorithms

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Shapelets: Possibilities and limitations of shape-based virtual screening

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2851576

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

2 December 2018

1 reference

12 December 2020

An approach to determining applicability domains for QSAR group contribution models: an analysis of SRC KOWWIN

1 reference

12 December 2020

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

Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin,

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

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

1 reference

12 December 2020

A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models

1 reference

12 December 2020

A new model for calculating atomic charges in molecules

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-2-2

Molecular docking using shape descriptors

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-2-2

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/10.1186/1758-2946-2-2

Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-2-2

Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-2-2

A training algorithm for optimal margin classifiers

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-2-2

25 March 2023

Identifiers

DOI

10.1186/1758-2946-2-2

1 reference

journals/jcheminf/FechnerJHZ10

15 September 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1 reference

9 September 2019

https://scigraph.springernature.com/pub.10.1186/1758-2946-2-2

1 reference

15 September 2017

PubMed publication ID

20222949

1 reference