(Q26772939)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

review article

2 references

8 April 2021

Chemoinformatics: Achievements and Challenges, a Personal View (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

main subject

cheminformatics

0 references

computational biology

1 reference

8 April 2021

1

Johann Gasteiger

0 references

author name string

Johann Gasteiger

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

language of work or name

English

0 references

publication date

27 January 2016

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

8 April 2021

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

8 April 2021

21

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

issue

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

page(s)

151

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

Creative Commons Attribution

6 March 2020

copyright license

1 reference

8 April 2021

0 references

Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

SMILES. 2. Algorithm for generation of unique SMILES notation

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

InChI - the worldwide chemical structure identifier standard

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Basic overview of chemoinformatics

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Analysis of commercial and public bioactivity databases

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

ChEMBL: a large-scale bioactivity database for drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

PubChem's BioAssay Database

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

21 January 2018

Of molecules and humans

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Best Practices for QSAR Model Development, Validation, and Exploitation

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

QSAR modeling: where have you been? Where are you going to?

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Cheminformatic tools for medicinal chemists.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

In-silico ADME models: a general assessment of their utility in drug discovery applications

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Tales from the war on error: the art and science of curating QSAR data

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Chemical Markup, XML, and the World Wide Web. 4. CML Schema

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Chemical markup, XML and the World-Wide Web. 3. Toward a signed semantic chemical web of trust

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

A big data approach to the ultra-fast prediction of DFT-calculated bond energies

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Current complexity: a tool for assessing the complexity of organic molecules.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Assessing QSAR Limitations - A Regulatory Perspective

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Predictive models for carcinogenicity and mutagenicity: frameworks, state-of-the-art, and perspectives

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Web tools for predictive toxicology model building

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Recent trends in statistical QSAR modeling of environmental chemical toxicity

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Use of structure descriptors to discriminate between modes of toxic action of phenols

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

SAR/QSAR methods in public health practice

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

The toxicity data landscape for environmental chemicals

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Aggregating data for computational toxicology applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Toxicity data informatics: supporting a new paradigm for toxicity prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Uncovering metabolic pathways relevant to phenotypic traits of microbial genomes

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Combining chemoinformatics with bioinformatics: in silico prediction of bacterial flavor-forming pathways by a chemical systems biology approach "reverse pathway engineering"

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematics.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

Chemical structure indexing of toxicity data on the internet: moving toward a flat world

21 January 2018

1 reference

12 December 2020

Structure and reaction based evaluation of synthetic accessibility

1 reference

12 December 2020

Computer-Assisted Design of Complex Organic Syntheses

1 reference

12 December 2020

Structure-ADME relationship: still a long way to go?

1 reference

12 December 2020

Computational toxicology methods in public health practice

1 reference

12 December 2020

The Use of (Q)SAR Methods in the Context of REACH

1 reference

12 December 2020

Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a 3D Structure Representation

1 reference

12 December 2020

Cheminformatics: Computing target complexity

1 reference

12 December 2020

Representation of the constitutional and stereochemical features of chemical systems in the computer assisted design of syntheses

1 reference

https://api.crossref.org/works/10.3390%2FMOLECULES21020151

7 January 2021

inferred from DOI database lookup

Identifiers

DOI

10.3390/MOLECULES21020151

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json

6 March 2020

PubMed publication ID

26828468

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26828468%20AND%20SRC:MED&resulttype=core&format=json