2023-08-17 –, HS 120
So you don't know JavaScript but know how to use python? Do you want to build an app where you can draw molecules for some application like properties prediction? Then come to this talk where I'll show you how to use Ketcher, EPAM tool for small molecule drawing, PyScirpt and rdkit for your next drug discovery app.
In this talk, the speaker will demonstrate how to build an app using Ketcher, a tool for small molecule drawing, PyScript, and RDKit for drug discovery applications. Even if you don't know JavaScript, you can still learn how to create an app for predicting molecular properties by following this tutorial. With Ketcher's intuitive interface, you can draw small molecules easily, while PyScript provides the backend programming capabilities. RDKit is a powerful toolkit for working with chemical structures and can be used to predict molecular properties. By the end of this talk, you will have the skills necessary to develop a drug discovery app that could be used to predicts the properties of molecules. This talk is ideal for those interested in drug discovery, molecular modeling, and computational chemistry, as well as those who are comfortable with Python programming language.
Want to build an app to predict molecule properties but don't know JavaScript? Learn how to with Ketcher, PyScript, and RDKit at my talk! #DrugDiscovery #MolecularModeling #PythonProgramming
Category [Scientific Applications] –Drug Discovery
Expected audience expertise: Python –some
Expected audience expertise: Domain –some
Public link to supporting material –https://churnikov.github.io/blog/pyscript-demo-with-molecules/
Project Homepage / Git –
For 7 years I worked primarily with python and applied it to a variety of tasks: Machine Learning in NLP, Drug discovery and Computer vision. Developed REST APIs for these models, web applications using Flask and Django and cli apps with python std library or click library.
I’m also interested in Julia and rust languages in general and in C++ for computer vision.
My full CV as a developer is available on LinkedIn.