(Q30833510)

18 August 2017

Are bigger data sets better for machine learning? Fusing single-point and dual-event dose response data for Mycobacterium tuberculosis (English)

1 reference

Mycobacterium tuberculosis

18 August 2017

1 reference

0 references

2

Joel S Freundlich

1 reference

18 August 2017

1

Sean Ekins

1 reference

18 August 2017

Robert C Reynolds

3

1 reference

18 August 2017

17 July 2014

1 reference

Journal of Chemical Information and Modeling

18 August 2017

1 reference

18 August 2017

54

1 reference

18 August 2017

7

1 reference

18 August 2017

2157-2165

1 reference

New antituberculosis drugs, regimens, and adjunct therapies: needs, advances, and future prospects

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Bayesian models for screening and TB Mobile for target inference with Mycobacterium tuberculosis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Comparison of Multiple Linear Regressions and Neural Networks based QSAR models for the design of new antitubercular 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=4951206

Fusing dual-event data sets for Mycobacterium tuberculosis machine learning models and their evaluation

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Combining computational methods for hit to lead optimization in Mycobacterium tuberculosis 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=4951206

Why are membrane targets discovered by phenotypic screens and genome sequencing in Mycobacterium tuberculosis?

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

A medicinal chemists' guide to the unique difficulties of lead optimization for tuberculosis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Phenotypic screens as a renewed approach for 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=4951206

Enhancing hit identification in Mycobacterium tuberculosis drug discovery using validated dual-event Bayesian models

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

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=4951206

Computational models for tuberculosis 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=4951206

Bayesian models leveraging bioactivity and cytotoxicity information for 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=4951206

Fueling open-source drug discovery: 177 small-molecule leads against tuberculosis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Comprehensive analysis of methods used for the evaluation of compounds against Mycobacterium tuberculosis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Liver-stage malaria parasites vulnerable to diverse chemical scaffolds

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Computational models for in-vitro anti-tubercular activity of molecules based on high-throughput chemical biology screening datasets

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Predictive models for anti-tubercular molecules using machine learning on high-throughput biological screening datasets

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

A quality alert and call for improved curation of public chemistry 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=4951206

Identifying apicoplast-targeting antimalarials using high-throughput compatible 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=4951206

High throughput screening of a library based on kinase inhibitor scaffolds against Mycobacterium tuberculosis H37Rv

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Validating new tuberculosis computational models with public whole cell screening aerobic activity datasets

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Depletion of antibiotic targets has widely varying effects on growth

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

The challenge of new drug discovery for tuberculosis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Computational databases, pathway and cheminformatics tools for tuberculosis 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=4951206

Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold?

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

A collaborative database and computational models for tuberculosis 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=4951206

Chemical genetics of Plasmodium falciparum

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Thousands of chemical starting points for antimalarial lead identification

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Antituberculosis activity of the molecular libraries screening center network library

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

High-throughput screening for inhibitors of Mycobacterium tuberculosis H37Rv

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Novel web-based tools combining chemistry informatics, biology and social networks for 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=4951206

Global Bayesian models for the prioritization of antitubercular agents

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Computational approaches that predict metabolic intermediate complex formation with CYP3A4 (+b5).

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Drugs for bad bugs: confronting the challenges of antibacterial 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=4951206

Cheminformatics analysis and learning in a data pipelining environment

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Improved naïve Bayesian modeling of numerical data for absorption, distribution, metabolism and excretion (ADME) property prediction

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

New small-molecule synthetic antimycobacterials

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

The magic bullets and tuberculosis 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=4951206

A diarylquinoline drug active on the ATP synthase of Mycobacterium tuberculosis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Use of genomics and combinatorial chemistry in the development of new antimycobacterial 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=4951206

Deciphering the biology of Mycobacterium tuberculosis from the complete genome sequence

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

The properties of known drugs. 1. Molecular frameworks

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Computational models for neglected diseases: gaps and opportunities

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Impact of high-throughput screening in biomedical research

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Chemical Space: Missing Pieces in Cheminformatics

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

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

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Combinatorial lead optimization of [1,2]-diamines based on ethambutol as potential antituberculosis preclinical candidates

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4951206

Using Graph Indices for the Analysis and Comparison of Chemical Datasets

25 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24968215

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1039/C0MD00129E

10 July 2022

Identifiers

DOI

10.1021/CI500264R

1 reference

18 August 2017

journals/jcisd/EkinsFR14

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PMC publication ID

4951206

18 August 2017

PubMed publication ID

24968215

1 reference

PMC publication ID

4951206