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Ioana Chelcea
Forskare
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Computational chemistry and toxicology
Computational models can be used for predicting chemical properties, toxicological effects or pharmacokinetic behavior when data is unavailable. Our experts can help you with model development, application of existing models, and with interpretation of results from in silico approaches within the following applications:
Pharmaceutical research and development
Using computational approaches, we can aid early in pharmaceutical development, by predicting properties of active substances such as interaction with the hERG channel, carcinogenicity, mutagenicity and reproductive toxicity (CMR) as well as potential endocrine disruptions. Where kinetic data is available, we offer noncompartmental analysis (NCA) for the drug substances. Additionally, we can perform mutagenicity predictions of impurities according to the ICH M7 guideline using computational software such as Leadscope® and offer expert evaluations of results.
Chemical safety
We can help you in predicting chemical properties and toxicity using QSAR or QSPR models as well as read-across for REACH registrations of industrial chemicals when no experimental data is available. We can also assist with exposure estimations in both occupational and environmental settings using models. Both human and environmental health can be considered in these estimations.
Safe and sustainable by design (SSbD) work
If you are working within the SSbD framework, we can provide expert decisions based on early screening in order to ensure safe chemicals are considered early in product development. We can assist with computational-aided screening of candidate chemicals within your process and facilitate selection of safer and more sustainable chemicals. Furthermore, we can suggest safer substitutions within your current process or risk management approaches.
Model development
Our experts use cutting-edge machine learning (ML) techniques such as deep learning, molecular embedding, and multi-task learning. We can construct models using these approaches from your own data where appropriate. Additionally, we can consult on your model development if expert support is required.
Research
At RISE we are also very active in a number of major scientific development programs where in silico approaches are used as part of new approach methodologies (NAMs). We are currently involved in Riskhunt3R, MistraSafeChem, PharmECO and BioSUSTex.
Getting in touch is a good start!
We provide solutions for bringing safe new medicines, chemicals and products to market. If you are unsure whether your needs fit within the above services, please contact us and we can direct you to appropriate experts at RISE or offer tailor-made solutions.
