Wojtek Plonka is a Senior Scientist at Life Sciences group in FQS Poland (Fujitsu Group). He joined Fujitsu short after receiving a degree from Technical University of Lodz, Poland in the field of Computational Chemistry. He has over 25 years of experience in design, development, and use of software for simulations, particularly in chemistry and drug design. Recently his scientific interests shifted to the area Machine Learning in drug design and chemical safety. Designer and coauthor of several software packages including CAChe, SCIGRESS, ADMEWORKS, and others also provides consulting and trainings for both academics and pharma industry.
OpenTox Summer School 2024
How to set up and use Python machine learning environment for machine learning in chemistry/drug design at the privacy of your own computer
Several cloud-based services allow easy start in building and using Machine Learning models (colloquially named AI). However, working with confidential data, especially in commercial environments, imposes strict rules, so keeping the data at own machine all the time does pose significant advantages. Participants will learn how to set up a complete Python development environment in minutes and use it to build SAR Machine Learning models employing fast and robust fingerprint descriptors using state-of-the-art free open source Python packages. Issues of model optimization and validation will be discussed, as well as technicalities of Python scripts, Interactive Python Notebooks (Jupyter) and packaging Python code into standalone executables.