Rahul Balasaheb Aher (JU) at University of Gdansk, Poland

I have visited the University of Gdansk, Poland for seven months (14.05.2014-12.12.2014) in connection with the NanoBridges Work Package-3 (Development of novel structural descriptors for nanoparticles). I have built the 7 standalone and open accessible C++ programs for the nano-QSAR modeling work. The programs are free for all (eg. Personal, academic, non-profit, non-commercial, govt, commercial etc) to use.

The developed programs are as follows:

1. Elemental Descriptors : Program for the computation of nano-descriptors for metal, nonmetal and semimetals
2. Modelability Index: To check modelability of the dataset for nano-QSAR model development
3. Mahalanobis distance-based Kennard-Stone (MDKS): For rational division of dataset into training and test set based on the Mahalanobis distance.
4. Mahalanobis Distance: For detection of outliers.
5. Euclidean distance-based Kennard-Stone (EDKS): For rational division of dataset into training and test set based on the Euclidean distance.
6. Euclidean distance: For rational division of dataset and for diversity validation.
7. Standardize: For scaling of dataset/descriptor matrix

The journey was really a memorable and fruitful. I thank Prof. Tomasz Puzyn and Dr. Agnieszka Gajewicz for providing me an opportunity to contribute in this project. Also to all the lab members for their kind help and cooperation.