Predicting Mouse Liver Microsomal Stability with "Pruned" Machine Learning Models and Public Data (Q30998741)

14 August 2017

Predicting Mouse Liver Microsomal Stability with "Pruned" Machine Learning Models and Public Data (English)

1 reference

14 August 2017

0 references

Joel S Freundlich

1 reference

14 August 2017

Sean Ekins

1 reference

14 August 2017

Alexander L Perryman

1 reference

14 August 2017

Thomas P Stratton

1 reference

14 August 2017

28 September 2015

1 reference

14 August 2017

Pharmaceutical Research

1 reference

14 August 2017

1 reference

14 August 2017

1 reference

14 August 2017

433-449

1 reference

Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL.

14 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery 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=4712113

Xenograft models for normal and malignant stem cells

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

A virtual screen discovers novel, fragment-sized inhibitors of Mycobacterium tuberculosis InhA

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Comprehensive physicochemical, pharmacokinetic and activity profiling of anti-TB 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=4712113

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Computational prediction and validation of an expert's evaluation of chemical probes

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Chronic neuroinflammation in Alzheimer's disease: new perspectives on animal models and promising candidate 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=4712113

New small-molecule inhibitors effectively blocking picornavirus replication

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Are bigger data sets better for machine learning? Fusing single-point and dual-event dose response data for 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=4712113

Repositioning: the fast track to new anti-malarial medicines?

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

From mice to men: GEMMs as trial patients for new NSCLC therapies

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

Of men in mice: the success and promise of humanized mouse models for human malaria parasite infections

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Progress in computational toxicology

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

The ChEMBL bioactivity database: an update

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

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=4712113

15 years of genetic approaches in vivo for addiction research: Opioid receptor and peptide gene knockout in mouse models of drug abuse

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

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=4712113

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=4712113

MYC-y mice: from tumour initiation to therapeutic targeting of endogenous MYC.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

Prediction of Cytochrome P450 Profiles of Environmental Chemicals with QSAR Models Built from Drug-like Molecules

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Mouse models of PIK3CA mutations: one mutation initiates heterogeneous mammary tumors.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Predicting intrinsic clearance for drugs and drug candidates metabolized by aldehyde oxidase

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Structure-activity relationship for FDA approved drugs as inhibitors of the human sodium taurocholate cotransporting polypeptide (NTCP)

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Novel diaryl ureas with efficacy in a mouse model of malaria.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

PubChem's BioAssay Database

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Transgenic mouse models of hormonal mammary carcinogenesis: advantages and limitations

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

ChEMBL: a large-scale bioactivity database 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=4712113

Predictive models for cytochrome p450 isozymes based on quantitative 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=4712113

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=4712113

In silico repositioning of approved drugs for rare and neglected diseases

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Predicting cytotoxicity from heterogeneous data sources with Bayesian learning.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

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=4712113

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=4712113

Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Monitoring compound integrity with cytochrome P450 assays and qHTS.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

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=4712113

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=4712113

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=4712113

State-of-the-art tools for computational site of metabolism predictions: comparative analysis, mechanistical insights, and future applications

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Methods for predicting human drug metabolism

21 June 2018

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

21 June 2018

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

Cheminformatics analysis and learning in a data pipelining environment

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

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=4712113

Computational approaches for predicting CYP-related metabolism properties in the screening of new 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=4712113

Three-dimensional quantitative structure-activity relationship analysis of cytochromes p450: effect of incorporating higher-affinity ligands and potential new applications

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Drug-drug interactions for UDP-glucuronosyltransferase substrates: a pharmacokinetic explanation for typically observed low exposure (AUCi/AUC) ratios

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Compound lipophilicity for substrate binding to human P450s in drug metabolism

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Prediction of in vitro metabolic stability of calcitriol analogs 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=4712113

Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding 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=4712113

Structural characteristics of human P450s involved in drug metabolism: QSARs and lipophilicity 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=4712113

X-ray crystal structure of human dopamine sulfotransferase, SULT1A3. Molecular modeling and quantitative structure-activity relationship analysis demonstrate a molecular basis for sulfotransferase substrate specificity

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Characterization of interintestinal and intraintestinal variations in human CYP3A-dependent metabolism

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Quantitative Structure-Activity Relationships in Substrates, Inducers, and Inhibitors of Cytochrome P4501 (CYP1)

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Quantitative structure-activity relationships of cytochrome P-450.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Quinolone antibacterial agents: relationship between structure and in vitro inhibition of the human cytochrome P450 isoform CYP1A2.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

The QSAR paradigm in the design of less toxic molecules

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4712113

Linear Relationships between Lipophilic Character and Biological Activity of 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=4712113

In vitro hepatic conversion of the anticancer agent nemorubicin to its active metabolite PNU-159682 in mice, rats and dogs: a comparison with human liver microsomes

21 June 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

Synthesis and structure-activity studies of biphenyl analogues of the tuberculosis drug (6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PA-824).

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

Structure--activity correlations in the metabolism of drugs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

In silico approaches to predicting drug metabolism, toxicology and beyond

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

A predictive ligand-based Bayesian model for human drug-induced liver injury

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

Classification of kinase inhibitors using a Bayesian model

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

Optimization of a higher throughput microsomal stability screening assay for profiling drug discovery candidates

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

A hybrid mixture discriminant analysis-random forest computational model for the prediction of volume of distribution of drugs in human

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

ElogD(oct): a tool for lipophilicity determination in drug discovery. 2. Basic and neutral compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

The ChEMBL database: a taster for medicinal chemists

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS11095-015-1800-5

Structural determinants of cytochrome P450 substrate specificity, binding affinity and catalytic rate

21 January 2018

1 reference

12 December 2020

Rapid Prediction of Chemical Metabolism by Human UDP-glucuronosyltransferase Isoforms Using Quantum Chemical Descriptors Derived with the Electronegativity Equalization Method

1 reference

12 December 2020

The development and validation of a computational model to predict rat liver microsomal clearance

1 reference

12 December 2020

On the recognition of mammalian microsomal cytochrome P450 substrates and their characteristics: towards the prediction of human p450 substrate specificity and metabolism

1 reference

12 December 2020

Minding the gaps in tuberculosis research

1 reference

12 December 2020

[Mice are not Men and yet… how humanized mice inform us about human infectious diseases]

1 reference

12 December 2020

Predicting the rates and regioselectivity of reactions mediated by the P450 superfamily

1 reference

12 December 2020

Development of in silico models for human liver microsomal stability

1 reference

12 December 2020

10.1007/S11095-015-1800-5

Identifiers

DOI

1 reference

release_zezigdivvncxfixhlvmbtt76ju

14 August 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/zezigdivvncxfixhlvmbtt76ju

24 November 2022

mapped directly with Wikidata item

PMC publication ID

4712113

1 reference

PMC publication ID

4712113

14 August 2017

PubMed publication ID

26415647

1 reference

PMC publication ID

4712113