Company Description
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 radically scale the biotechnology industry through high-speed quantum mechanical calculations, supercomputing, and seamless integrated product design.
Role Description
Join the computational chemistry team at QDX as we seek to revolutionise the field of computational drug design. You will get to develop and implement 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
- Develop and benchmark our in-house molecular modelling pipelines
- Manage projects and present regular scientific updates to external partners, carefully optimising bespoke workflow for each programme
- Build robust machine learning models for different predictors using classical and quantum mechanical features
- Work closely with software development team to automate workflows where possible
- 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:
- PhD or MSc in Chemistry, Biochemistry, Bioinformatics, Physics or other related fields
- Publications in peer-reviewed academic journals on computational chemistry, molecular modelling or other related fields
- Proficiency in coding (Python preferred)
- Working knowledge of command line interface and bash scripting
- Familiarity with using high performance computing clusters and/or cloud computing
- Practical experience with molecular modelling (e.g. homology modelling, AlphaFold2), molecular docking (e.g. GNINA, AutoDock, RxDock), molecular dynamics and/or Monte Carlo simulations (e.g. GROMACS, OpenMM)
- Familiarity with energy calculations such as Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) and Free Energy Perturbation (FEP)
- Experience with feature engineering and machine learning (including deep learning)
- Ability to work independently and collaboratively
- Excellent communication skills (verbal and written)
Desirable:
- Prior research in computational drug discovery
- Experience with computational chemistry software (e.g. OpenEye, Schrödinger, Gaussian and CP2K)
- Strong programming skills
- Knowledge of enhanced conformational sampling methods such as replica exchange and metadynamics
Additional details
Location: Singapore
Employment type: Full-time
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.
