> > Compounds

Compounds

Tools and resources for the analysis of compounds

RSS Feed Compact View Sort by Links Directory Index
downloadList as XML List as JSON List as TSV List as CSV
Hide Resources (1)Hide Databases (1)Hide Tools (16)

Found 18 links

Displaying 15 links

ARISTOTool Content

http://www.ionspectra.org/aristo [open in a new window]

Share This Link
Other Molecules > Compounds
Other Molecules > Metabolites
Other Molecules > Small Molecules

Automatic Reduction of Ion Spectra to Ontology (ARISTO) is a web tool which provides information regarding the chemical nature/ontology of the compound underlying an input electron ionization mass spectrum.

links directory index: 1
TitlePublication YearGoogle Scholar Citation Count
ARISTO: ontological classification of small molecules by electron ionization-mass spectrometry.20111
NAR Web Server Issue 2011
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsmass spectrometry small molecule libraries

BitterDBResource Content

http://bitterdb.agri.huji.ac.il/bitterdb/ [open in a new window]

Share This Link
Other Molecules > Compounds

Database of over 550 compounds that were reported to taste bitter to humans. Can be searched by name, chemical structure, similarity of other bittern compounds, association with a particular human bitter taste receptor, and so on. Also contains information on mutations in bitter taste receptors.

links directory index: 3
TitlePublication YearGoogle Scholar Citation Count
BitterDB: a database of bitter compounds20123
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0

ChemSynthesisDatabase Content

http://www.chemsynthesis.com/index.html [open in a new window]

Share This Link
Other Molecules > Compounds

ChemSynthesis is a freely accessible database of chemicals. This website contains substances with their synthesis references and physical properties such as melting point, boiling point and density. Over 40,000 compounds are listed.

links directory index: not available
TitlePublication YearGoogle Scholar Citation Count
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0

DRAR-CPITool Content

http://cpi.bio-x.cn/drar/ [open in a new window]

Share This Link
Other Molecules > Compounds
Protein > Networks & Interactions, Pathways and Enzymes

DRAR-CPI is a web server for the identification of drug repositioning and adverse drug reactions using mining of a chemical-protein interactome.

links directory index: not available
TitlePublication YearGoogle Scholar Citation Count
NAR Web Server Issue 2011
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0

e-LEA3DTool Content

http://bioinfo.ipmc.cnrs.fr/lea.html [open in a new window]

Share This Link
Other Molecules > Compounds

e-LEA3D web server performs computer aided drug design from molecular fragments. Several design tools are included.

links directory index: 4
TitlePublication YearGoogle Scholar Citation Count
e-LEA3D: a computational-aided drug design web server20104
NAR Web Server Issue 2010
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsbenzoic acid computational biology drug design ligands pharmaceutical preparations retinoic acid receptors

eQuilibratorTool Content

http://equilibrator.weizmann.ac.il/ [open in a new window]

Share This Link
Other Molecules > Compounds
Protein > Biochemical Features

Biochemical thermodynamics calculator. eQuilibrator couples a comprehensive and accurate database of thermodynamic properties of biochemical compounds and reactions with a simple and powerful online search and calculation interface.

links directory index: 5
TitlePublication YearGoogle Scholar Citation Count
eQuilibrator--the biochemical thermodynamics calculator20125
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0

Frog2Tool Content

http://bioserv.rpbs.univ-paris-diderot.fr/Frog2 [open in a new window]

Share This Link
Other Molecules > Compounds
Other Molecules > Small Molecules

Frog2 (Free Online Drug Conformation 2) is a service aimed at generating 3D conformations for small molecules starting from their 1D, 2D or 3D descriptions (smiles, sdf or mol2 input formats). Frog2 improves upon Frog1 by embedding new energy minimization and ring generation capacities.

links directory index: 7
TitlePublication YearGoogle Scholar Citation Count
Frog2: Efficient 3D conformation ensemble generator for small compounds20107
NAR Web Server Issue 2010
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsmolecular conformation molecular models pharmaceutical preparations stereoisomerism

IC50-to-KiTool Content

http://botdb.abcc.ncifcrf.gov/toxin/kiConverter.jsp [open in a new window]

Share This Link
Other Molecules > Compounds
Other Molecules > Small Molecules
Protein > Biochemical Features

A web-based tool for estimating Ki values from experimentally determined IC50 values for inhibitors of enzymes and of binding reactions between macromolecules and ligands.

This content is being maintained by flebeda.

links directory index: 21
TitlePublication YearGoogle Scholar Citation Count
IC50-to-Ki: a web-based tool for converting IC50 to Ki values for inhibitors of enzyme activity and ligand binding200921
NAR Web Server Issue 2009
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsenzyme inhibitors enzymes inhibitory concentration 50 kinetics ligands

MetalDetectorTool Content

http://metaldetector.dsi.unifi.it/v2.0/ [open in a new window]

Share This Link
Other Molecules > Compounds
Protein > Sequence Features

MetalDetector identifies CYS and HIS involved in transition metal protein binding sites beginning with protein sequence alone. The geometry of the metal binding site is also predicted.

links directory index: 1
TitlePublication YearGoogle Scholar Citation Count
MetalDetector v2.0: predicting the geometry of metal binding sites from protein sequence20111
NAR Web Server Issue 2011
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsbinding sites cysteine histidine metalloproteins metals protein sequence analysis

pepMMsMIMICTool Content

http://mms.dsfarm.unipd.it/pepMMsMIMIC [open in a new window]

Share This Link
Other Molecules > Compounds
Protein > 3-D Structure Comparison

pepMMsMIMIC is a peptidomimetic compound virtual screening tool based on a multi-confromers 3D-similarity search strategy. Using as input the 3D structure of a peptide bound to a protein, pepMMsMIMIC suggests which chemical structures are able to mimic the protein-protein recognitiuon of this natural peptide using pharmacophore and shape similarity techniques.

This content is being maintained by matteofloris.

links directory index: 3
TitlePublication YearGoogle Scholar Citation Count
Swimming into peptidomimetic chemical space using pepMMsMIMIC20113
NAR Web Server Issue 2011
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsbiomimetic materials chemoinformatics drug design molecular models peptides peptidomimetics protein conformation virtual screening

PharmMapperTool Content

http://59.78.96.61/pharmmapper [open in a new window]

Share This Link
Other Molecules > Compounds
Other Molecules > Small Molecules
Protein > Networks & Interactions, Pathways and Enzymes

PharmMapper is a web server that identifies potential drug targets from its PharmTargetDB for a given input molecule. Potential targets are identified from a prediction of the spatial arrangement of features essential for a given molecule to interact with a target.

links directory index: 16
TitlePublication YearGoogle Scholar Citation Count
PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach201016
NAR Web Server Issue 2010
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsbinding sites drug design factual databases hormonal antineoplastic agents ligands pharmaceutical preparations proteins tamoxifen

PubChem BioAssay ServiceTool Content

http://pubchem.ncbi.nlm.nih.gov/assay/ [open in a new window]

Share This Link
Other Molecules > Compounds
Other Molecules > Metabolites
Other Molecules > Small Molecules
Protein > Annotation and Function
Protein > Biochemical Features
Protein > Molecular Dynamics and Docking
Protein > Networks & Interactions, Pathways and Enzymes

PubChem BioAssay Service expands upon PubChem. It is a set of web servers which provide for rapid data retrieval, integration, and comparison of biological screening results, exploratory structure-activity analysis and target selectivity examination.

links directory index: 171
TitlePublication YearGoogle Scholar Citation Count
PubChem: a public information system for analyzing bioactivities of small molecules2009171
NAR Web Server Issue 2009
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsfactual databases molecular structure national library of medicine (u.s.) pharmaceutical preparations pharmacology structure-activity relationship united states

SePreSATool Content

http://SePreSA.Bio-X.cn/ [open in a new window]

Share This Link
Other Molecules > Compounds
Protein > Molecular Dynamics and Docking
Protein > Networks & Interactions, Pathways and Enzymes

SePreSA is a server for the prediction of populations susceptible to serious adverse drug reactions. A drug molecule is submitted to the server and its potential interaction with multiple adverse drug reaction targets is calculated using DOCK program.

links directory index: 12
TitlePublication YearGoogle Scholar Citation Count
SePreSA: a server for the prediction of populations susceptible to serious adverse drug reactions implementing the methodology of a chemical-protein interactome200912
NAR Web Server Issue 2009
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0

SIMCOMP/SUBCOMPTool Content

http://www.genome.jp/tools/simcomp/ [open in a new window]

Share This Link
Other Molecules > Compounds
Other Molecules > Metabolites
Other Molecules > Small Molecules
Protein > Networks & Interactions, Pathways and Enzymes

SIMilar COMPound (SIMCOMP) computes chemical similarity searches and SUBstructure matching of COMPounds (SUBCOMP) computes chemical substructure searches. Outputs are linked to the KEGG pathway and BRITE databases for interpretation of biological meanings of chemical structures.

links directory index: 4
TitlePublication YearGoogle Scholar Citation Count
SIMCOMP/SUBCOMP: chemical structure search servers for network analyses20104
NAR Web Server Issue 2010
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0

SuperPredTool Content

http://bioinformatics.charite.de/superpred [open in a new window]

Share This Link
Other Molecules > Compounds

The SuperPred web server compares the structural fingerprint of an input molecule to a database of drugs connected to their drug targets and affected pathways. As the biological effect is well predictable, if the structural similarity is sufficient, the web-server allows prognoses about the medical indication area of novel compounds and to find new leads for known targets. Such information can be useful in drug classification and target prediction.

This content is being maintained by robertpreissner.

links directory index: 20
TitlePublication YearGoogle Scholar Citation Count
SuperPred: drug classification and target prediction200820
NAR Web Server Issue 2008
downloadLink as XML Link as JSON Link as TSV Link as CSV
user feedback
0
tagsbiological effect drug classification and target prediction drug design structure-activity relationship world health organization

Associated Tag Cloud