pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. (Q35599192)

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5 March 2020

title

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures (English)

1 reference

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5 March 2020

0 references

1 reference

1

1 reference

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5 March 2020

Tom Blundell

series ordinal

2

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5 March 2020

David B Ascher

series ordinal

3

1 reference

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1

Douglas E V Pires

1 reference

PubMed publication ID

25860834

9 August 2017

language of work or name

English

0 references

publication date

22 April 2015

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Journal of Medicinal Chemistry

5 March 2020

published in

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5 March 2020

volume

58

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5 March 2020

issue

9

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5 March 2020

page(s)

4066-4072

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Twelve novel HGD gene variants identified in 99 alkaptonuria patients: focus on 'black bone disease' in Italy.

5 March 2020

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PEGylated interferon displays differences in plasma clearance and bioavailability between male and female mice and between female immunocompetent C57Bl/6J and athymic nude mice

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Analysis of HGD Gene Mutations in Patients with Alkaptonuria from the United Kingdom: Identification of Novel Mutations

12 July 2018

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PEGylation does not significantly change the initial intravenous or subcutaneous pharmacokinetics or lymphatic exposure of trastuzumab in rats but increases plasma clearance after subcutaneous administration.

12 July 2018

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

12 July 2018

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Methotrexate-conjugated PEGylated dendrimers show differential patterns of deposition and activity in tumor-burdened lymph nodes after intravenous and subcutaneous administration in rats

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12 July 2018

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12 July 2018

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Chemical predictive modelling to improve compound quality

12 July 2018

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mCSM: predicting the effects of mutations in proteins using graph-based signatures.

12 July 2018

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Applying linear and non-linear methods for parallel prediction of volume of distribution and fraction of unbound drug

12 July 2018

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Pharmacophore modeling for ADME.

12 July 2018

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PEGylation of interferon α2 improves lymphatic exposure after subcutaneous and intravenous administration and improves antitumour efficacy against lymphatic breast cancer metastases.

12 July 2018

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admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties

12 July 2018

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Graph mining: procedure, application to drug discovery and recent advances

12 July 2018

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Cutoff Scanning Matrix (CSM): structural classification and function prediction by protein inter-residue distance patterns

12 July 2018

1 reference

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Toward in silico structure-based ADMET prediction in drug discovery.

12 July 2018

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Insights into molecular basis of cytochrome p450 inhibitory promiscuity of compounds

12 July 2018

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A novel approach for predicting P-glycoprotein (ABCB1) inhibition using molecular interaction fields

12 July 2018

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FragmentStore--a comprehensive database of fragments linking metabolites, toxic molecules and drugs

12 July 2018

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Predictions of the ADMET properties of candidate drug molecules utilizing different QSAR/QSPR modelling approaches

12 July 2018

1 reference

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New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays

12 July 2018

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Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species

12 July 2018

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T3DB: a comprehensively annotated database of common toxins and their targets

12 July 2018

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Computational toxicology--a tool for early safety evaluation

12 July 2018

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In silico prediction of volume of distribution in human using linear and nonlinear models on a 669 compound data set.

12 July 2018

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12 July 2018

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Modeling oral rat chronic toxicity

12 July 2018

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Physiochemical drug properties associated with in vivo toxicological outcomes

12 July 2018

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Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds

12 July 2018

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Multi-dimensional QSAR in drug discovery

12 July 2018

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Drug discovery beyond the 'rule-of-five'.

12 July 2018

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ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification

12 July 2018

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FAF-Drugs: free ADME/tox filtering of compound collections.

12 July 2018

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Assessment of the health effects of chemicals in humans: I. QSAR estimation of the maximum recommended therapeutic dose (MRTD) and no effect level (NOEL) of organic chemicals based on clinical trial data

12 July 2018

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Quantitative structure-pharmacokinetic relationships for drug clearance by using statistical learning methods

12 July 2018

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Derivation and validation of toxicophores for mutagenicity prediction

12 July 2018

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Can the pharmaceutical industry reduce attrition rates?

12 July 2018

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The role of absorption, distribution, metabolism, excretion and toxicity in drug discovery

12 July 2018

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ADMET in silico modelling: towards prediction paradise?

12 July 2018

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Early ADME in support of drug discovery: the role of metabolic stability studies

12 July 2018

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12 July 2018

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12 July 2018

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The meaning and use of the area under a receiver operating characteristic (ROC) curve

12 July 2018

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ProTox: a web server for the in silico prediction of rodent oral toxicity

12 July 2018

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aCSM: noise-free graph-based signatures to large-scale receptor-based ligand prediction.

26 September 2018

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Locally weighted learning methods for predicting dose-dependent toxicity with application to the human maximum recommended daily dose

26 September 2018

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Computational prediction of blood-brain barrier permeability using decision tree induction.

26 September 2018

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ADMET evaluation in drug discovery. 11. PharmacoKinetics Knowledge Base (PKKB): a comprehensive database of pharmacokinetic and toxic properties for drugs

26 September 2018

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In silico assessment of chemical biodegradability.

26 September 2018

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Classification of cytochrome P450 inhibitors and noninhibitors using combined classifiers

26 September 2018

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In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods.

26 September 2018

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Estimation of ADME properties with substructure pattern recognition.

26 September 2018

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An evaluation of the implementation of the Cramer classification scheme in the Toxtree software

26 September 2018

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Protein cutoff scanning: A comparative analysis of cutoff dependent and cutoff free methods for prospecting contacts in proteins.

26 September 2018

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

26 September 2018

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ADME-AP: a database of ADME associated proteins

26 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4434528

ADME/PK as part of a rational approach to drug discovery

26 September 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25860834

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

PK/DB: database for pharmacokinetic properties and predictive in silico ADME models

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25860834

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Graph Kernels for Molecular Similarity

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25860834

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/ACS.JMEDCHEM.5B00104

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25860834%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25860834%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

PubMed publication ID

25860834

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25860834%20AND%20SRC:MED&resulttype=core&format=json