Title:	Machine Learning of DNA encoded Library for Drug Discovery
DNr:	NAISS 2024/23-489
Project Type:	NAISS Small Storage
Principal Investigator:	Vasanthanathan Poongavanam <vasanthanathan.poongavanam@scilifelab.uu.se>
Affiliation:	Uppsala universitet
Duration:	2024-12-09 – 2025-05-01
Classification:	30103
Homepage:	https://www.scilifelab.se/units/ddd-platform/
Keywords:

Abstract

As part of SciLifeLab, we support various academic projects through computational chemistry and machine learning (ML) calculations. Developing new drugs is both costly and time-intensive, but SciLifeLab’s Drug Discovery and Development (DDD) platform aims to transform this process. By advancing early-stage hit identification using DNA-encoded chemical libraries (DECLs) and leveraging ML to analyze 4.4 billion in-house DECL compounds, DDD seeks to optimize drug discovery pipelines using machine learning and deep-learning approaches. Many of the ML models produce vast amounts of data, and centralized storage would streamline calculations and facilitate efficient ML/DL workflows.