Compounds

Tools and resources for the analysis of compounds

Found 21 links

Displaying 15 links

ARISTOTool Content

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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.

BitterDBResource Content

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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

ChemSynthesisDatabase Content

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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.

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DDI-CPITool Content

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DDI-CPI, is a web server that predicts Drug-Drug Interactions through implementing the Chemical-Protein Interactome.

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DGIdb - Mining the Druggable GenomeResource Content

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The Drug-Gene Interaction database (DGIdb) mines existing resources that generate hypotheses about how genes might be targeted therapeutically or prioritized for drug development. It provides an interface for searching lists of genes against a compendium of drug-gene interactions and potentially 'druggable' genes.

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DRAR-CPITool Content

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

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e-LEA3DTool Content

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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

eQuilibratorTool Content

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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

Frog2Tool Content

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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.

IC50-to-KiTool Content

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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.

MetalDetectorTool Content

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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.

Multi-fingerprint BrowserTool Content

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The Multi-Fingerprint Browser for the ZINC Database enables one to rapidly identify close analogs among commercially available compounds in the ZINC database (> 13 million molecules).

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pepMMsMIMICTool Content

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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

PharmMapperTool Content

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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.