Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation (Q31106801)

4 November 2017

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title

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation (English)

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4 November 2017

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1

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4 November 2017

3

Alexander Tropsha

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4 November 2017

2

Eugene Muratov

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4 November 2017

9 June 2016

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Journal of Chemical Information and Modeling

4 November 2017

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4 November 2017

56

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4 November 2017

7

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4 November 2017

1243-1252

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Best Practices for QSAR Model Development, Validation, and Exploitation

4 November 2017

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Computer-aided design of carbon nanotubes with the desired bioactivity and safety profiles

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Comprehensive characterization of the Published Kinase Inhibitor Set

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Tackling reproducibility in academic preclinical drug discovery

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Expanding the scope of drug repurposing in pediatrics: the Children's Pharmacy Collaborative

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Policy: NIH plans to enhance reproducibility

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

QSAR modeling: where have you been? Where are you going to?

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Data set modelability by QSAR

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Pharmacokinetic-pharmacodynamic modeling of antibacterial drugs

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Dispensing processes impact apparent biological activity as determined by computational and statistical analyses

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Comparability of mixed IC₅₀ data - a statistical analysis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

The experimental uncertainty of heterogeneous public K(i) data.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Drug development: Raise standards for preclinical cancer research

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Believe it or not: how much can we rely on published data on potential drug targets?

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Minimum information about a bioactive entity (MIABE).

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Tautomerism in large databases

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Let's not forget tautomers

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

big data: The future of biocuration

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Randomized phase III trial of marimastat versus placebo in patients with metastatic breast cancer who have responding or stable disease after first-line chemotherapy: Eastern Cooperative Oncology Group trial E2196

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Drug-like annotation and duplicate analysis of a 23-supplier chemical database totalling 2.7 million compounds

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Computer-assisted analysis of interlaboratory Ames test variability.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Curation of chemogenomics data

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Learning from 'big data': compounds and targets.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Exploration of 3D activity cliffs on the basis of compound binding modes and comparison of 2D and 3D cliffs.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5657146

Joining the reproducibility initiative

25 November 2018

1 reference

PubMed

12 December 2020

1 reference

12 December 2020

Hierarchical QSAR technology based on the Simplex representation of molecular structure

1 reference

PubMed

12 December 2020

Facilitating reproducibility

1 reference

PubMed

12 December 2020

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

1 reference

13 June 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/ACS.JCIM.6B00129

Journals unite for reproducibility

1 reference

13 June 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/ACS.JCIM.6B00129

BioAssay Templates for the semantic web

1 reference

13 June 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/ACS.JCIM.6B00129

Identifiers

DOI

10.1021/ACS.JCIM.6B00129

1 reference

journals/jcisd/FourchesMT16

4 November 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PMC publication ID

5657146

4 November 2017

PubMed publication ID

27280890

1 reference

PMC publication ID

5657146