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Links tagged with 'drug discovery'

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ANCHORTool Content

http://structure.pitt.edu/anchor

Protein > 3-D Structural Features
Protein > Interactions, Pathways, Enzymes

ANCHOR is a web-based tool for the analysis of protein-protein interfaces. ANCHOR indicates possible druggable pockets within the protein using anhor residues.

NAR Web Server Issue 2010
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tagsbinding sites drug discovery multiprotein complexes protein databases protein interaction mapping

BioProfiling.deTool Content

http://www.BioProfiling.de/gene_list.

Expression > Gene Set Analysis

BioProfiling.de provides a toolkit for the interpretation of gene or protein lists using enrichment of network based statistical frameworks.

NAR Web Server Issue 2011
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tagsaniline compounds animals drug discovery factual databases gene regulatory networks genes high-throughput screening assays humans mice nitriles protein interaction mapping protein kinase inhibitors proteins quinolines rats

ChemMine ToolsTool Content

http://chemmine.ucr.edu

Other Molecules > Small Molecules

ChemMine Tools is an online service for analyzing and clustering small molecules. A suite of cheminformatics and data mining tools for data visualization, structure comparison, similarity searching, compound clustering and prediction of chemical properties are available.

NAR Web Server Issue 2011
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tagsalgorithms cluster analysis data mining drug discovery genomics pharmaceutical preparations small molecule libraries structure-activity relationship

ChemProtDatabase Content

http://www.cbs.dtu.dk/services/ChemProt/

Other Molecules > Databases

ChemProt, a disease chemical biology database, which is based on a compilation of multiple chemical-protein annotation resources, as well as disease-associated protein-protein interactions (PPIs). The PPI network layer allows for studying disease and tissue specificity through each protein complex. ChemProt can assist in the in silico evaluation of environmental chemicals, natural products and approved drugs, as well as the selection of new compounds based on their activity profile against most known biological targets, including those related to adverse drug events.

NAR Database Issue 2011
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tagsdisease drug discovery factual databases genes humans pharmaceutical preparations protein interaction mapping proteins

HITDatabase Content

http://lifecenter.sgst.cn/hit/

Other Molecules > Databases

A comprehensive and fully curated database for Herb Ingredients' Targets (HIT). Those herbal ingredients with protein target information were carefully curated. The molecular target information involves those proteins being directly/indirectly activated/inhibited, protein binders and enzymes whose substrates or products are those compounds. Those up/down regulated genes are also included under the treatment of individual ingredients. In addition, the experimental condition, observed bioactivity and various references are provided as well for user's reference. The database can be queried via keyword search or similarity search. Crosslinks have been made to TTD, DrugBank, KEGG, PDB, Uniprot, Pfam, NCBI, TCM-ID and other databases.

NAR Database Issue 2011
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tagschinese herbal drugs data mining drug discovery factual databases plant preparations proteins

SiMMapTool Content

http://simfam.life.nctu.edu.tw/

Protein > Molecular Dynamics and Docking

The SiMMap server statistically derives site-moiety maps which describe the relationship between moiety preferences and the physico-chemical properties of the binding site. Users input the interaction profiles of a query target protein and its docked compound.

NAR Web Server Issue 2010
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tagsbinding sites drug discovery estrogen receptors ligands proteins thymidine kinase

SMAP-WSTool Content

http://kryptonite.ucsd.edu/opal2/GetServicesList.do

Computer Related > Web Services
Protein > 3-D Structural Features
Protein > 3-D Structure Comparison
Protein > Proteomics

The SMAP web service provides a user friendly interface and programming API to study protein-ligand interactions. Useful for understanding the structure, function and evolution of proteins and for designing safe therapeutics.

NAR Web Server Issue 2010
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tagsalgorithms binding sites drug discovery ligands protein conformation protein structural homology proteome