Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process (Q27902343)

2

object named as

Sergii Novotarskyi

0 references

author name string

Yurii Sushko

1

0 references

Robert Körner

3

0 references

Joachim Vogt

4

0 references

Ahmed Abdelaziz

Journal of Cheminformatics

5

0 references

publication date

2014

0 references

published in

1 reference

Creative Commons Attribution 4.0 International

volume

6

0 references

issue

1

0 references

page(s)

48

0 references

copyright license

start time

1 December 2014

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

DrugBank: a comprehensive resource for in silico drug discovery and exploration

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Enhancement of the chemical semantic web through the use of InChI identifiers

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Extended-connectivity fingerprints

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Molpher: a software framework for systematic chemical space exploration

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Matched molecular pair analysis in drug discovery.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

The perspectives of computational chemistry modeling

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Matched molecular pairs as a medicinal chemistry tool

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Update information on drug metabolism systems--2009, part II: summary of information on the effects of diseases and environmental factors on human cytochrome P450 (CYP) enzymes and transporters

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

3D-QSAR in drug design--a review

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Can we estimate the accuracy of ADME-Tox predictions?

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Summary of information on human CYP enzymes: human P450 metabolism data

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Progress in predicting human ADME parameters in silico

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

DrugBank and its relevance to pharmacogenomics

2 June 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0048-0

Prospective exploration of synthetically feasible, medicinally relevant chemical space

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0048-0

Universal Approach for Structural Interpretation of QSAR/QSPR Models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0048-0

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0048-0

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0048-0

Applicability domain for in silico models to achieve accuracy of experimental measurements

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0048-0

Associative neural network

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4272757

The importance of the domain of applicability in QSAR modeling

27 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25544551

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A collection of robust organic synthesis reactions for in silico molecule design

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25544551

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1186/S13321-014-0048-0

0 references

DBLP publication ID

journals/jcheminf/SushkoNKVAT14

1 reference

DBLP Dataset 2021-01-02