Chemoinformatics

Award-winning and internationally renowned

Providing informatics solutions for safer and cheaper new molecules by linking chemical structure and physico-chemical properties to biological activity and effects.

Research from the Chemoinformatics Research Group has assisted in the development of safer and more efficacious novel molecules through the implementation of software such as the OECB QSAR Toolbox (Organisation for Economic Co-operation and Development Quantitative Structure–Activity Relationship Toolbox) and VEGA. Researchers within the group are internationally recognised for their work in in silico toxicity prediction, working closely with the European Commission and OECD as well as small and large industry and regulatory agencies.

Our research

• Development of novel (Quantitative) Structure-Activity Relationship ((Q)SAR methodologies for pharmacology, toxicology and physico-chemical properties
• Application of category formation and read-across for data gap filling
• Identification of novel bioactive molecules and optimisation of drug activity
• Prediction of human health effects and toxicity from chemical structure and side effects, including endpoints such as skin and respiratory sensitisation, carcinogenicity, mutagenicity, chronic organ level toxicity
• Prediction of environmental toxicity and fate of industrial chemicals, pharmaceuticals, cosmetic ingredients, etc.
• Modelling of Absorption, Distribution, Metabolism and Excretion (ADME) properties relevant to controlling bioactivity e.g. skin permeability, GI uptake, prediction of metabolites, assessment of bioavailability
• Application of multivariate statistical methodologies to find patterns and make predictions in data sets
• Definition and implementation of applicability domains for in silico models and alternatives to animal testing
• Development of database for the properties and effects of nanomaterials, focussing on metal oxide and carbon nanotube nanoparticles
• Creation of Nano-QSARs to predict the toxicity of engineered nanoparticles
• Molecular modelling of drug- and toxicant-ligand interactions focussing on the better description of molecular shape
• Support for the development of Adverse Outcome Pathways (AOPs) in toxicology, especially to facilitate Integrated Testing Strategies (ITS) and Integrated Approaches to Testing Assessment (IATA) for regulatory risk assessment
• Computational chemistry calculations to understand and rationalise reactivity relevant to bioactivity and toxicity
• Development of databases to capture information and software tools to predict activity
• Experimental and computational studies of the thermodynamics and kinetics of protein-ligand binding
• Reaction mechanism elucidation in collaboration with physical organic chemists
• Training and consultancy on all aspects of (Q)SAR, read-across, toxicity, ADME and fate prediction for human health and the environment, drug identification and development, informatics solutions, modelling, etc.

Key international collaborations

The Chemoinformatics Research Group has been involved in a number of internationally funded projects.

Current projects

• COSMOS Project – toxicity prediction of cosmetics and related ingredients. LJMU co-ordinated this 6.7 million euro project.
• eTox Project – toxicity prediction of pharmaceuticals
• Development of the OECD QSAR Toolbox
• AlterReach project for the prediction of bioaccumulation in environmental species
• iPiE – prediction of the environmental effects of pharmaceuticals

Other completed projects

• OSIRIS Project – development of integrated testing strategies for toxicity prediction (2007-2011)
• CAESAR Project – development of QSARs and software for toxicity prediction (2006-2009)
• DEFRA LINK – Alternatives to Animal Testing for Chemical Risk Assessment Project. LJMU co-ordinated this £600,000 Project  (2006-2010)
• InSilicoTox Marie Curie Project – In silico tools to reduce the use of animals in toxicity testing for bio-reactive chemicals. LJMU co-ordinated this 400,000 Euro Project (2006-2010)

REF highlights and awards

Research from the Chemoinformatics Research Group featured in the following impact case study and contributed to high impact in REF2021:

• Computational Models for Safe Cosmetics:

Details can be seen on the university research hub

Dr Steven Enoch was awarded the 2013 Lush Science Prize (worth £25,000) in recognition of his work developing computational alternatives to animal testing to predict the effects of chemicals.

Key collaborators

People

Contact us

We have a computational laboratory and welcome PhD applications in the area of in silico prediction of toxicity, ADME and physico-chemical properties, QSAR, grouping and read-across, computational chemistry, molecular modelling, chemoinformatics and drug design. We have also accepted numerous visitors from around the world to collaborate with us and undertake research in these areas. If you are interested in undertaking a PhD, search our current research opportunities or contact staff directly from the links above.

We are happy to undertake any consultancy projects, for instance on a daily basis, or as part of sponsorship of a student.

Bespoke training can be provided in all areas relating to toxicity and ADME prediction and drug design.

If you would like further information on consultancy in the areas of QSAR, molecular modelling, computational and predictive (in silico) toxicology, please contact Mark Cronin

Email: m.t.cronin@ljmu.ac.uk