Building bridges between specialists on computational and empirical risk assessment of engineered nanomaterials

Pravin Ambure (JU) in University of Gdańsk (UG) in Gdańsk

With PierreBonefessiI have visited University of Gdansk, Poland, for six months (2.03.2014 to 27.08.2014) working on work package (WP) 4 (Development of novel NanoQSAR methodologies) and 5 (Development of a grouping and read across platform for nanoparticles). The visit was really very fruitful; it helped me a lot in improving the software development skills as well as understanding the basic concepts/algorithms in QSAR/nano-QSAR model development process and validation. In this six month, I have built 6 standalone software tools including nano-Profiler and a database consisting of all the nano-QSAR models (reported/published till now). The software tools which are developed are as follows:

  1. Nano-Profiler : endpoint-dependent analogues identification software
  2. AD-MDI: To define and find applicability domain of nano particles based on Model Disturbance Index.
  3. vWSP: A novel unsupervised variable reduction technique.
  4. Modified k-Medoids: A fast and modified algorithm for k-Medoid clustering method.
  5. Genetic Algorithm: A QSAR model development method/variable selection method based on genetic algorithm.
  6. Stepwise MLR: A variable selection method.

The documentation of these software tools is under process. The above software tools will be uploaded soon online along with the manuals.

Finally, I would like to express my gratitude to Prof. Tomasz Puzyn, Dr. Agnieszka Gajewicz, Mr. Piotr Urbaszek and all other lab colleagues for their kind hospitality. I would specially thank Dr. Pierre Bonifassi, the youngest scientist in our research group (see the photo; the person wearing cap). Poland is truly blessed with beauty and preserved historical values. I felt wonderful to see this pleasant country, kind people and their beautiful culture.


University of Gdansk
Faculty of Chemistry
ul. Wita Stwosza 63
80-952 Gdansk

European Commision