Development and HPC Optimization of Physically Informed Molecular Docking Methods for Extreme-Scale Virtual Screening - 2026_IDR_DEIB_46

Position: Research appointment (pre-doc) Institute: Polytechnic of Milano
Posted on: 09/06/2026 Deadline: 23/07/2026

Scientific-Disciplinary Group

09/IINF-05 - Information Processing Systems

Description

This research project focuses on the development of an advanced application supporting drug discovery, with emphasis on molecular docking and high-throughput virtual screening. The goal is to extend docking approaches currently based mainly on geometric criteria by integrating physicochemical interactions, improving binding pose prediction and the prioritization of candidate molecules.The activities include the analysis, development, and optimization of the molecular docking pipeline, with a focus on portability and performance on heterogeneous HPC architectures. The project will involve porting and optimization in C++/CUDA/SYCL, with experimental validation on muDock, an open-source docking application, and LiGen, the proprietary software developed by Dompé Farmaceutici. The final aim is to enable high-throughput virtual screening campaigns at extreme scale, up to billions of molecules.

Job posting website

https://www.polimi.it/en/bandi-incarichidiricerca

Number of positions

1

Funding body

Politecnico di Milano

How to apply

https://aunicalogin.polimi.it/aunicalogin/getservizio.xml?id_servizio=1079

Selection process

Click to expand
In order to participate in the selection, please read the call ("bando") available at the following website: https://www.polimi.it/en/bandi-incarichidiricerca Oral test aimed at ascertaining candidates’ aptitude and suitability to carry out the research activity covered by the Fellowship, as well as at assessing their knowledge of English and/or other languages relevant to the research activities to be performed (up to 50 points) Relevance and pertinence of the publications, theses and scientific products attached to the research programme covered by the Fellowship (up to 20 points) Relevance and pertinence of previous research activities and work experience, if any, in relation to the research activity covered by the Fellowship (up to 10 points) Relevance and pertinence of their study programme to the research programme covered by the Fellowship (up to 20 points)

View the original posting on the MUR website: Go to MUR website

Back to jobs