(Q42695674)

5 November 2017

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set. (English)

1 reference

5 November 2017

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Gerard J. P. van Westen

8

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5 November 2017

Brandon Bongers

3

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Bart Lenselink

1

object named as

Eelke B Lenselink

1 reference

5 November 2017

7

Adriaan P IJzerman

1 reference

5 November 2017

Niels Ten Dijke

2

1 reference

5 November 2017

George Papadatos

4

1 reference

5 November 2017

Herman W T van Vlijmen

5

1 reference

5 November 2017

Wojtek Kowalczyk

6

1 reference

5 November 2017

14 August 2017

1 reference

Journal of Cheminformatics

5 November 2017

1 reference

5 November 2017

9

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5 November 2017

1

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5 November 2017

45

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Creative Commons Attribution 4.0 International

5 November 2017

start time

14 August 2017

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

describes a project that uses

scikit-learn

object named as

scikit-learn

1 reference

CZ Software Mentions: A large dataset of software mentions in the biomedical literature

scikit-learn

0 references

cites work

Optimal classifier for imbalanced data using Matthews Correlation Coefficient metric

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Multitask learning improves prediction of cancer drug sensitivity

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: A Way toward Selective Promiscuity by Design?

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Mastering the game of Go with deep neural networks and tree search

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Accurate and efficient target prediction using a potency-sensitive influence-relevance voter

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Target prediction utilising negative bioactivity data covering large chemical space

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Activity, assay and target data curation and quality in the ChEMBL database

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

A multi-label approach to target prediction taking ligand promiscuity into account

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Deep neural nets as a method for quantitative structure-activity relationships

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Chemical, target, and bioactive properties of allosteric modulation

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Computational methods in drug discovery

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

The ChEMBL bioactivity database: an update

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Time-split cross-validation as a method for estimating the goodness of prospective prediction

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Growth of ligand-target interaction data in ChEMBL is associated with increasing and activity measurement-dependent compound promiscuity

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

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

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

ChEMBL: a large-scale bioactivity database for drug discovery

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Influence relevance voting: an accurate and interpretable virtual high throughput screening method

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Virtual screening of GPCRs: an in silico chemogenomics approach

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Chemogenomic data analysis: prediction of small-molecule targets and the advent of biological fingerprint

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Can we rationally design promiscuous drugs?

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

The properties of known drugs. 1. Molecular frameworks

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Environment and exposure to solvent of protein atoms. Lysozyme and insulin

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Comparison of the predicted and observed secondary structure of T4 phage lysozyme

27 May 2018

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

27 May 2018

https://api.crossref.org/works/10.1186%2FS13321-017-0232-0

Assessing the Growth of Bioactive Compounds and Scaffolds over Time: Implications for Lead Discovery and Scaffold Hopping.

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Deep Learning for Drug-Induced Liver Injury

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

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=5555960

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

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5555960

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

16 August 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0232-0

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0232-0

Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0232-0

Proteochemometrics: A Tool for Modeling the Molecular Interaction Space

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0232-0

MoleculeNet: a benchmark for molecular machine learning.

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29086168

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Introduction to Information Retrieval

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-017-0232-0

10.1186/S13321-017-0232-0

3 January 2022

Identifiers

DOI

1 reference

Dimensions Publication ID

5 November 2017

1 reference

9 September 2019

https://scigraph.springernature.com/pub.10.1186/s13321-017-0232-0

1 reference

5 November 2017

PubMed publication ID

29086168

1 reference