Services: Chemical Biology

ActivityFinder establishes a connection between crystallographic data stored in the PDB database and the activity values stored in the ChEMBL database.

A comprehensive resource of channels, pores and tunnels found in biomacromolecular structures deposited in the Protein Data Bank.

ChEBI (Chemical Entities of Biological Interest) is a dictionary of small molecular entities. It is manually annotated and provides a chemical ontology to describe small molecules, including their biological and chemical roles.

ChEMBL is a database of bioactive compounds that focuses on interactions between small molecules and their macromolecular targets, including medicinal chemistry, clinical development and therapeutics data.

OPASI is a software application for simulation and analysis of biochemical networks and their dynamics.

Integrated Database of Small Molecules.
Aggregating many different sources of information about small molecules into a single, logically coherent and semantically interconnected information source.

A curated database of drug targets, prescription medicines and experimental drugs.

Analysis of raw GC- and LC-MS metabolome data against the either the GMD database or user defined libraries in NIST.

MetaboLights is a database for metabolomics experiments and derived information. 

Server that performs functional enrichment analysis of a list of chemical compounds derived from a metabolomics experiment, which allows this list to be interpreted in biological terms.

Automated inference of elemental fluxes in microbial communities, now integrated as TOPP into OpenMS

OpenMS is an open-source C++ library (+ Python bindings) for LC/MS data management, analysis and visualization. 

PanDrugs is a method to prioritize anticancer drug treatments according to individual genomic data. PanDrugs current version integrates data from 24 primary sources and supports 56297 drug-target associations obtained from 4804 genes and 9092 unique compounds

Importing and analysing Mass Spec. data in a range of formats and for protein identification.
 

Structural and physico-chemical interpretation of QSAR models

SugarBind covers knowledge of glycan binding of human pathogen lectins and adhesins. Information is collected by experts from articles published in peer-reviewed scientific journals.

A knowledge resource for lipids and their biology.