Chemoinformatics in Nanomedicine

Nanotechnologia w Polsce

The new challenge is the usage of in silico methods in the field of nanotechnology. Nanotechnology is an innovative science that involves the designing, characterization, production and use of structures by controlling their shape and size on a nanometric scale (from 1 to 100 nanometers).

Those aspects which affected attractiveness and have caused more and more common use in industry are unique properties of nanoparticles.

Due to their very small size, nanoparticles can easily enter the body and cross various biological barriers as they also can reach the most sensitive organs. Nanoparticles are more toxic to human health compared to large particles of the same chemical, and it is usually suggested that toxicity is inversely proportional to their size. Due to the unpredictable health effects, nanoparticles are currently a priority for research teams and the scientific world in the context of risk assessment.

Considering that in silico medicine is based on similar approaches as those ones developed and applied by the QSAR Lab researchers (computational methods have been used for the support of drug design for a long time) we would like strongly to promote the idea for using alternative (computational) methods in nanomedicine.

Nanoparticles are nowadays considered as the most auspicious and versatile drug delivery systems. There are examples of nanoparticles recently studied as possible drug delivery, for example, poly(lactic-co-glycolic acid) (PLGA) nanoparticles functionalized with trimethylated chitosan was designed for delivering Coenzyme-Q10 as therapeutic agent in Alzheimer’s Disease. Since the functionality of nanoparticles depends primarily on their structure, the properties of nanocapsules used as drug delivers can be precisely designed by modifying the structure in a controlled way. These properties would influence from one hand the ability to go through the biological barriers (in consequence reaching the therapeutic goal) and, on the other hand, decide on their possible toxicity. Our idea is to design computationally the most effective and less toxic drug deliveries by using methods based on virtual screening combined with experimental testing. It would increase the efficacy of selected therapeutic systems at the early stage of its experimental design.

All potential stakeholders of in silico medicine are at the same time the stakeholders of alternative methods (QSAR modeling). They are both interested in development of innovations, new tools, growth in medicine, nanotechnology, and any other field of since, where computational methods could be approached.
We rely on the data availability as our B+R projects are focused on developing QSAR models.

QSAR Lab is an R&D company, offering a range of services in computational chemistry. We assess the safety of chemical substances and nanomaterials, design new chemical substances and nanomaterials by computational methods, that are safe for human and for the environment, predict physical and chemical properties of chemicals and nanomaterials.
The scientific team is formed by highly qualified specialists in the field of computational designing of new, safe chemical substances, toxicology, nanotoxicology, chemoinformatics and chemometrics, headed by prof. dr hab. Tomasz Puzyn, CEO QSAR Lab.

QSAR Lab effectively transfers chemistry from traditional laboratories to virtual space.

The range of offered researches includes support for the designing of new chemical substances using computational modeling methods, in silico analysis of physicochemical properties and toxicity of substances and advice on the use and safety of nanomaterials.

The in silico methods (including QSAR, QSPR) are currently the „gold standard” in assessing the risk of new classes of chemical substances and are recommended by many international regulations, including. Thus, it is possible to optimize the design process, reduce the number of necessary tests, and reduce costs and time of experiments.

QSAR Lab is a pioneer in the field of modeling biological activity/physicochemical properties of nanomaterials. Members of the QSAR Lab team were the first in the world who adapt the QSAR / QSPR methodology to the specificity of nanoparticles.

Our specialists are ready to help in the field of data analysis based on machine learning and other data science methods. We can support researches at every step, from validation of measurement methods, through exploring existing scientific databases, to perform chemometric analysis.
Thanks to the use of machine learning and other methods we are able to find crucial patterns in your data, identify relationships between variables, and predict biological activity/physicochemical properties of your chemicals. Moreover, we are aware of importance and power of visualization. Properly prepared visualization helps in understanding results of data analysis and enables to make decision based on data.

We are interested both in partnership in the SANO project as also the role of contractor for carrying on additional research for SANO projects.

All of the above activities support the development of alternative methods that are more efficient and carried out without the use of animal testing laboratory. The costs of conducting such researches are definitely lower compared to traditional ones.

Tomasz Puzyn

World-renowned specialist in the field of chemoinformatics and environmental chemistry, co-author of fundamentals of computational nanotoxicology. Since 2008 he has been managing the Laboratory of Environmental Chemometrics he created. Current research concerns the development of chemoinformatic methods for the design of nanomaterials and ionic liquids as well as an assessment of risk they may pose for human health and environment.
Prof. Puzyn is the author of 125 research papers, including publications in leading journals (e.g. Nature Nanotechnology, Green Chemistry), with a total IF of over 440, and an editor of 5 books published worldwide. He delivered over 25 invited talks abroad. His works have been cited more than 2’500 times and the Hirsch index is 29. He is an active member of the EU NanoSafety Cluster: coordinator of 2 projects implemented in the FP7 framework and a member of 5 HORIZON 2020 projects consortia. He cooperates with over 50 institutions from around the world. Laureate of the scholarship of the Japanese Society for the Promotion of Science, 3 FNP programs, MNiSW scholarship and the Polish Prime Minister’s award for the postdoctoral achievement.
Prof. Puzyn has promoted three doctors; his students have received prestigious awards and scholarships (including world edition of L’Oreal award, FNP “START”, MNiSW fellowship, and “Polityka” magazine).
In the QSAR Lab Ltd. spin-off company, professor Puzyn acts as CEO and Scientific Director, being responsible primarily for the operation of the Company in the area of research and development and for the scientific supervision of carried out services.

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