About QDX:

QDX is a computational drug discovery company developing a state-of-the-art quantum mechanics-based platform powered by some of the world's largest supercomputers. Through accurate quantum mechanical calculations, we deliver unprecedented receptor-ligand insights, make better structure-activity predictions, and crack challenging targets. We engage in collaborative projects with industry partners, focusing on solving tangible, real-world problems. Our mission is to harness quantum mechanics, supercomputing, and artificial intelligence to advance the frontier of drug discovery.

Role Overview:

Join us at QDX as we seek to revolutionise the field of computational drug design. You will be responsible for developing and implementing our end-to-end computational chemistry pipeline which includes molecular modeling, quantum chemistry, cheminformatics and machine learning. You will engage with our industry and academic partners to use computational methods to design and optimise lead compounds across different biomolecular targets. Through continuous experimental feedback, you will iteratively develop our computational drug discovery workflow. In this role, you will have the opportunity to see the direct impact of your work on real-world problems.

Key Responsibilities:

• Manage projects with external partners; develop and optimise bespoke in silico protocols for external customers
• Develop in-house in silico drug discovery protocols; ranging from target validation and hit discovery, to lead optimisation
• Refine and automate in silico protocols to make them easy-to-use, robust, and accessible to non-experts
• Build robust machine learning models for different predictors
• Build LLM agents to help automate research at scale
• Stay up-to-date with relevant literature; implement and test new methods where necessary
• Work collaboratively with a multidisciplinary team to ensure alignment across the company

Qualifications:

Essential:

• Excellent command of English (both spoken and written)
• Prior experience in computational drug discovery in an industry setting
• Strong Python programming (or other programming language: C/C++, Rust, JavaScript)
• Working knowledge of Linux and the command-line
• PhD or MSc in Chemistry, Biochemistry, Bioinformatics, Physics or other related fields
• Publications in peer-reviewed academic journals on computational chemistry or related fields
• Practical experience with molecular docking; molecular dynamics and/or Monte Carlo simulations; binding affinity methods such as MMPBSA, FEP, and/or MBAR; and machine-learning algorithms

Interested candidates are invited to submit their resume, accompanied by a brief cover letter highlighting their relevant experience and motivation for the role, to: http://tinyurl.com/qdxcompchem

We appreciate the interest of all applicants. However, only those selected for an interview will be contacted.