QSAR, Molecular Modelling and Computational Chemistry Research
Projects
The following are some of the projects being actively pursued in our laboratory:
- Prediction of eco-toxicological endpoints such as Tetrahymena pyriformis, Vibrio fischeri (the Microtox test), Daphnia magna, algal and fish toxicities, toxicity to plants and many others (as part of the CAESAR Project).
- Prediction of endpoints relating to reproductive toxicity (as part of the ReProTect Project).
- Prediction of endocrine disruption (formerly as part of the EASYRING Project).
- Development of integrated testing strategies for toxicological endpoints (as part of the OSIRIS Project).
- Prediction of drug toxicity. A particular emphasis on in silico screening of combinatorial libraries.
- Prediction of biogredability, chemical persistence and bioaccumulation.
- Prediction of human health effects such as eye and skin irritation, skin sensitisation, membrane penetration (human skin and artificical), neurotoxicity, and many others.
- Prediction of reproductive toxicity (as part of the ReProTect project)
- The IMAGETOX Research Training Network was a collaborative project dedicated to the development of systems for toxicity prediction. Click here for more information on the IMAGETOX Research Training Network.
- Investigation of reactivity as a descriptor for toxicity (as part of the CAESAR Project).
- Integration of reactivity in predictive toxicology with an emphasis on endpoints such as skin sensitisation, acute toxicity, etc.
- Prediction of (electrophilic) reactivity from chemical structure and its association to toxicity (as part of the InSilicoTox Project).
- Development of reactivity-based toxicity alternatives for acute fish toxicity and skin sensitisation as part of a Defra LINK funded project.
Prediction of Pharmacological Activities
- Alpha 2 antagonists
- Non-steroidal anti-inflammatory drugs
- Physiologically Based Pharmacokinetic (PBPK) Models
Prediction of ADME and Pharmacokinetic Properties
- Pharmacokinetic properties of drugs that lead to an assessment of drug bioavailability
- Metabolism
- Excretion
- Membrane permeability including skin (see outcomes of CEFIC project); blood-brain barrier; intestinal absorption; placenta; cornea; artificial membranes (e.g. siloxane); and others.
Prediction of Other Endpoints
- Anti-inflammatory activity
- Henry's Law Constant
- Miscellaneous physico-chemical properties
QSAR Philosophy, Methodology and Validation
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All aspects of QSAR development are investigated, these include:
- Comparison of methods for QSAR development
- Interpretation of QSARs and expert systems for property prediction
- Characterisation, evaluation and ealidation of QSARs for toxicity prediction
- Activities relating to the REACH chemicals legislation (see also the CAESAR Project)
- Investigation of applicability domains for QSARs
- Development of Integrated Testing Strategies utilising in silico techniques
- Assessment of the OECD QSAR Application Toolbox
Data Mining
- Predictive Toxicology Knowledge Representation and Processing Tools based on A Hybrid Intelligent Systems Approach (PYTHIA) - This was part of a grant held by Dr Dan Neagu at the University of Bradford.
