AQEMIA
drug discovery
ComputationalChemist
“Computational Chemist at AQEMIA. Skills: computational chemistry, cheminformatics, computer-aided drug design (CADD), virtual screening, hit expansion campaigns, Python, Linux environments. end-to-end execution and monitoring of QEMI virtual screening and hit expansion campaigns. Select and prepare appropriate protein structures”
What You'll Achieve.
remove operational bottlenecks; progress with greater autonomy, consistency, and throughput; screening campaigns are delivered with high quality and reproducibility; identifying why runs succeed or fail; translating those learnings into actionable feedback; a standardized, resilient, and scalable screening workflow; accelerates AQEMIA’s ability to identify high-quality hits across multiple discovery programs; increase hit quality and workflow reliability; ensure continuity and resilience across team changes and scaling needs
Industry & Context.
hands-on problem solving; troubleshooting and modifying existing pipelines; Troubleshoot underperforming runs; identify structural, methodological, or operational improvements
What They're Looking For.
Must Have
background in computational chemistry, cheminformatics, or computer-aided drug design (CADD), Experience with structure-based virtual screening workflows, docking, scoring, and hit triage, Ability to independently assess protein structure quality and make scientific decisions on structure selection and screening strategy, working knowledge of Python and scientific scripting workflows, including troubleshooting and modifying existing pipelines, Comfortable working in Linux environments and with command-line tools, configuration files, and automated workflows, Familiarity with chemical data handling and compound registration workflows, including SMILES and RDKit, Minimum 6 years of relevant experience in computational chemistry or related scientific fields
Nice to Have
Experience supporting early discovery or preclinical drug discovery programs in biotech or pharma, Familiarity with protein folding methods and structure prediction workflows, Understanding of medicinal chemistry concepts such as drug-likeness, developability, and ADMET, Experience contributing operational insights into platform or product improvement roadmaps, Prior experience scaling or standardising scientific workflows across multiple programs
What You'll Do.
end-to-end execution and monitoring of QEMI virtual screening and hit expansion campaigns
Select and prepare appropriate protein structures
Run and interpret screenability assessments
coordinate screening execution with compute and engineering teams
Apply compound filtering and selection workflows
doing retrospectives of the screens
identifying areas of improvement
Troubleshoot underperforming runs
or operational improvements
and progressively automate the run process
Maintain robust operational documentation and backup processes
How You'll Work.
Team & Collaboration
coordinate screening execution with compute and engineering teams; Partner with engineering and platform teams
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