(Q33938092)

30 July 2017

title

Exploiting PubChem for Virtual Screening (English)

1 reference

30 July 2017

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Xiang-Qun Xie

1 reference

30 July 2017

language of work or name

English

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publication date

1 December 2010

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Expert Opinion on Drug Discovery

30 July 2017

published in

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30 July 2017

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30 July 2017

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30 July 2017

page(s)

1205-1220

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Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets

30 July 2017

cites work

1 reference

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5 July 2018

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GPU accelerated support vector machines for mining high-throughput screening data

5 July 2018

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An overview of the PubChem BioAssay resource

5 July 2018

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5 July 2018

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PubChem BioAssays as a data source for predictive models

5 July 2018

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A novel method for mining highly imbalanced high-throughput screening data in PubChem

5 July 2018

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PubChem as a Source of Polypharmacology

5 July 2018

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Virtual screening of Abl inhibitors from large compound libraries by support vector machines

5 July 2018

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Identification of small molecule aggregators from large compound libraries by support vector machines

5 July 2018

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A survey of across-target bioactivity results of small molecules in PubChem

5 July 2018

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A crowdsourcing evaluation of the NIH chemical probes

5 July 2018

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Construction of a bicyclic beta-benzyloxy and beta-hydroxy amide library through a multicomponent cyclization reaction

5 July 2018

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PubChem: a public information system for analyzing bioactivities of small molecules

5 July 2018

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Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data

5 July 2018

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DSSTox chemical-index files for exposure-related experiments in ArrayExpress and Gene Expression Omnibus: enabling toxico-chemogenomics data linkages

5 July 2018

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IUPHAR-DB: the IUPHAR database of G protein-coupled receptors and ion channels

5 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Data mining PubChem using a support vector machine with the Signature molecular descriptor: classification of factor XIa inhibitors

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Developing and validating predictive decision tree models from mining chemical structural fingerprints and high-throughput screening data in PubChem

5 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Scaffold topologies. 2. Analysis of chemical databases

5 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Use of cell viability assay data improves the prediction accuracy of conventional quantitative structure-activity relationship models of animal carcinogenicity

5 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Data mining a small molecule drug screening representative subset from NIH PubChem

5 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays

5 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Diverging Rh(I)-catalyzed carbocylization strategy to prepare a library of unique cyclic ethers

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

hERG classification model based on a combination of support vector machine method and GRIND descriptors

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

GLIDA: GPCR--ligand database for chemical genomics drug discovery--database and tools update

5 July 2018

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ChemBank: a small-molecule screening and cheminformatics resource database

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Fast 3D shape screening of large chemical databases through alignment-recycling

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Understanding false positives in reporter gene assays: in silico chemogenomics approaches to prioritize cell-based HTS data

5 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Large-scale annotation of small-molecule libraries using public databases

5 July 2018

1 reference

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GPCR structure-based virtual screening approach for CB2 antagonist search

5 July 2018

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Assessment of conformational ensemble sizes necessary for specific resolutions of coverage of conformational space

5 July 2018

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A cheminformatic toolkit for mining biomedical knowledge

5 July 2018

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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

5 July 2018

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5 July 2018

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Cheminformatics analysis and learning in a data pipelining environment

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Molecular descriptors and methods for ligand based virtual high throughput screening in drug discovery

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Chemical structure indexing of toxicity data on the internet: moving toward a flat world

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

On the nature, evolution and future of quantitative structure-activity relationships (QSAR) in toxicology.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Virtual screening of chemical libraries

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Distributed structure-searchable toxicity (DSSTox) public database network: a proposal

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

Entrez: molecular biology database and retrieval system

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

PubChem: Integrated Platform of Small Molecules and Biological Activities

5 July 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

Ligand-based structural hypotheses for virtual screening

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

3D-QSAR studies of arylpyrazole antagonists of cannabinoid receptor subtypes CB1 and CB2. A combined NMR and CoMFA approach

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

Identifying Novel Type ZBGs and Nonhydroxamate HDAC Inhibitors Through a SVM Based Virtual Screening Approach

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

Evaluation of virtual screening performance of support vector machines trained by sparsely distributed active compounds.

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

Principles of QSAR models validation: internal and external

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors.

21 January 2018

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Modeling toxicity by using supervised kohonen neural networks

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

Prediction of biological targets for compounds using multiple-category Bayesian models trained on chemogenomics databases.

21 January 2018

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Prediction of the rodent carcinogenicity of 60 pesticides by the DEREKfW expert system.

21 January 2018

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Integrating background knowledge from internet databases into predictive toxicology models

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

Chapter 26 The Molecular Libraries Screening Center Network (MLSCN): Identifying Chemical Probes of Biological Systems

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

PASS: identification of probable targets and mechanisms of toxicity†

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2010.524924

SVMs modeling for highly imbalanced classification

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

The preclinical new drug research program of the National Cancer Institute.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3117665

ACToR — Aggregated Computational Toxicology Resource

29 October 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2010.524924

10.1517/17460441.2010.524924

21 January 2018

Identifiers

DOI

1 reference

30 July 2017

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30 July 2017

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