(Q30086274)

25 June 2017

Proteochemometric modeling in a Bayesian framework (English)

1 reference

25 June 2017

0 references

0 references

Gerard J. P. van Westen

2

1 reference

25 June 2017

5

0 references

Bart Lenselink

3

object named as

Eelke Bart Lenselink

1 reference

25 June 2017

Isidro Cortés-Ciriano

object named as

Isidro Cortes-Ciriano

1

0 references

author name string

Daniel S Murrell

4

1 reference

25 June 2017

Thérèse Malliavin

6

1 reference

25 June 2017

language of work or name

English

0 references

publication date

28 June 2014

1 reference

Journal of Cheminformatics

25 June 2017

1 reference

25 June 2017

6

1 reference

25 June 2017

35

1 reference

Creative Commons Attribution 4.0 International

25 June 2017

1

0 references

copyright license

start time

28 June 2014

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

exact match

https://scigraph.springernature.com/pub.10.1186/1758-2946-6-35

0 references

cites work

Computational chemogenomics: is it more than inductive transfer?

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Combining on-chip synthesis of a focused combinatorial library with computational target prediction reveals imidazopyridine GPCR ligands

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Estimating error rates in bioactivity databases

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Comparability of mixed IC₅₀ data - a statistical analysis

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Design and evaluation of substrate-based octapeptide and non substrate-based tetrapeptide inhibitors of dengue virus NS2B-NS3 proteases

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Navigating the protein fitness landscape with Gaussian processes

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

QSARs, data and error in the modern age of drug discovery

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Screening of selective histone deacetylase inhibitors by proteochemometric modeling.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Proteochemometric modeling of the bioactivity spectra of HIV-1 protease inhibitors by introducing protein-ligand interaction fingerprint

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity data

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Predicting new indications for approved drugs using a proteochemometric method

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Large-scale prediction and testing of drug activity on side-effect targets

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Global analysis of small molecule binding to related protein targets

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

ChEMBL: a large-scale bioactivity database for drug discovery

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

From in silico target prediction to multi-target drug design: current databases, methods and applications

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Importance of the extracellular loops in G protein-coupled receptors for ligand recognition and receptor activation

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Extended-connectivity fingerprints

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Predicting new molecular targets for known drugs

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Healthy skepticism: assessing realistic model performance

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Support vector machines and kernels for computational biology

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Proteochemometrics analysis of substrate interactions with dengue virus NS3 proteases

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Modeling and prediction of binding affinities between the human amphiphysin SH3 domain and its peptide ligands using genetic algorithm-Gaussian processes

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Chemical substructures that enrich for biological activity

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Proteochemometric modeling of HIV protease susceptibility

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Can we estimate the accuracy of ADME-Tox predictions?

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Computational methods in developing quantitative structure-activity relationships (QSAR): a review

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

International Union of Pharmacology. XXV. Nomenclature and classification of adenosine receptors

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Chemogenomic approaches to drug discovery

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

New chemical descriptors relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

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

3 June 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

A ligand's-eye view of protein similarity

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Comparison of different approaches to define the applicability domain of QSAR models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Quantitative structure-activity relationship studies using Gaussian processes

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Gaussian processes: a method for automatic QSAR modeling of ADME properties.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Gaussian processes for classification: QSAR modeling of ADMET and target activity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Gaussian process: an alternative approach for QSAM modeling of peptides.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Characterization of the binding profile of peptide to transporter associated with antigen processing (TAP) using Gaussian process regression.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Definition of the G protein-coupled receptor transmembrane bundle binding pocket and calculation of receptor similarities for drug design.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Nested sampling for general Bayesian computation

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

GPCR structure and activation: an essential role for the first extracellular loop in activating the adenosine A2B receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Study on human GPCR-inhibitor interactions by proteochemometric modeling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Sparse On-Line Gaussian Processes

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

A Bayesian committee machine.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Services for prediction of drug susceptibility for HIV proteases and reverse transcriptases at the HIV drug research centre.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Chemogenomics: Looking at biology through the lens of chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

kernlab- AnS4Package for Kernel Methods inR

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Statistical variation in progressive scrambling

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-35

Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4083135

Bayesian Learning for Neural Networks

26 November 2018

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-6-35

Building Predictive Models inRUsing thecaretPackage

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-6-35

The drug designer´s guide to selectivity

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-6-35

The Role of Chemogenomics in the Pharmaceutical Industry

25 March 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-6-35

25 March 2023

Identifiers

DOI

10.1186/1758-2946-6-35

1 reference

journals/jcheminf/Cortes-CirianoWLMBM14

25 June 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

0 references

1 reference