Chemoinformatics: Achievements and Challenges, a Personal View

scientific article

Chemoinformatics: Achievements and Challenges, a Personal View is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.3390/MOLECULES21020151
P932PMC publication ID6273366
P698PubMed publication ID26828468
P5875ResearchGate publication ID292177552

P50authorJohann GasteigerQ109081
P2093author name stringJohann Gasteiger
P2860cites workInChI - the worldwide chemical structure identifier standardQ21030547
Aggregating data for computational toxicology applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) SystemQ26829544
Web tools for predictive toxicology model buildingQ27010340
Chemical Markup, XML, and the Worldwide Web. 1. Basic PrinciplesQ27783585
Description of several chemical structure file formats used by computer programs developed at Molecular Design LimitedQ27783587
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesQ28090714
SMILES. 2. Algorithm for generation of unique SMILES notationQ28090803
QSAR modeling: where have you been? Where are you going to?Q28222668
ChEMBL: a large-scale bioactivity database for drug discoveryQ28315179
Combining chemoinformatics with bioinformatics: in silico prediction of bacterial flavor-forming pathways by a chemical systems biology approach "reverse pathway engineering"Q28538495
Best Practices for QSAR Model Development, Validation, and ExploitationQ28649930
Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling researchQ28748220
Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOMQ28837897
Chemical Markup, XML, and the World Wide Web. 4. CML SchemaQ30046720
Chemical markup, XML and the World-Wide Web. 3. Toward a signed semantic chemical web of trustQ30046818
Cheminformatic tools for medicinal chemists.Q51711780
Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematicsQ51979400
Current complexity: a tool for assessing the complexity of organic moleculesQ53510685
Assessing QSAR Limitations - A Regulatory PerspectiveQ56016684
Representation of the constitutional and stereochemical features of chemical systems in the computer assisted design of synthesesQ61779373
Computer-Assisted Design of Complex Organic SynthesesQ61779901
Computational toxicology methods in public health practiceQ64127387
Structure and reaction based evaluation of synthetic accessibilityQ79759895
Structure-ADME relationship: still a long way to go?Q81604488
The Use of (Q)SAR Methods in the Context of REACHQ82288551
Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a 3D Structure RepresentationQ84269638
Cheminformatics: Computing target complexityQ85642235
A big data approach to the ultra-fast prediction of DFT-calculated bond energiesQ30654902
Tales from the war on error: the art and science of curating QSAR dataQ30988299
Chemical structure indexing of toxicity data on the internet: moving toward a flat worldQ31042375
Predictive QSAR modeling workflow, model applicability domains, and virtual screeningQ33316534
The toxicity data landscape for environmental chemicalsQ33455654
Toxicity data informatics: supporting a new paradigm for toxicity predictionQ33519655
PubChem's BioAssay DatabaseQ34090643
Of molecules and humansQ36634208
Basic overview of chemoinformaticsQ36662828
Uncovering metabolic pathways relevant to phenotypic traits of microbial genomesQ37213785
Predictive models for carcinogenicity and mutagenicity: frameworks, state-of-the-art, and perspectivesQ37468717
SAR/QSAR methods in public health practiceQ37804955
In-silico ADME models: a general assessment of their utility in drug discovery applicationsQ37841641
Use of structure descriptors to discriminate between modes of toxic action of phenolsQ42645917
Analysis of Commercial and Public Bioactivity DatabasesQ44456428
Recent Trends in Statistical QSAR Modeling of Environmental Chemical ToxicityQ47192466
P275copyright licenseCreative Commons AttributionQ6905323
P6216copyright statuscopyrightedQ50423863
P433issue2
P407language of work or nameEnglishQ1860
P921main subjectcomputational biologyQ177005
cheminformaticsQ910164
P304page(s)151
P577publication date2016-01-27
P13046publication type of scholarly workreview articleQ7318358
P1433published inMoleculesQ151332
P1476titleChemoinformatics: Achievements and Challenges, a Personal View
P478volume21

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Q39598972Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis
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