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Principal Scientist, Computational Chemistry

Job in Millbrae, San Mateo County, California, 94031, USA
Listing for: Eikon Therapeutics
Full Time position
Listed on 2026-06-02
Job specializations:
  • Research/Development
    Research Scientist, Drug Discovery, Data Scientist, Biomedical Science
Salary/Wage Range or Industry Benchmark: 80000 - 100000 USD Yearly USD 80000.00 100000.00 YEAR
Job Description & How to Apply Below

Principal Scientist, Computational Chemistry

Millbrae, CA

Eikon Therapeutics is a new biopharmaceutical company employing revolutionary technology at the intersection of chemistry, engineering, computation, and biology to discover novel treatments for life-threatening diseases. Eikon’s discovery platform is built on groundbreaking innovations from its founders (Nobel Prize, 2014), culminating in the creation of microscopes which enable real time, molecular-resolution measurements of protein movement in living cells, thereby unlocking otherwise intractable classes of proteins as drug targets.

Position

We seek a Principal Scientisin Computational Chemistrywith a demonstrated abilityofsuccessfullyapplying insilico technologies to drive the discovery of quality lead-like molecules against hard to drug therapeutic targets. Thecandidatewillapply AI/ML to impact library design,HTShit identification, virtual screens,and (virtual) hit expansion efforts towardshit-to-lead across multiple projects. Therole involvesprotein modeling,AIco-foldedstructure/affinitypredictions,binding site/ligand-ability assessment, homology-based chemistry mining, virtualscreeningandpurchasablecompound procurement. Youwilldailycollaborateclosely with biologists, medicinal chemists, softwareengineersand machine learning experts. As an integral member of our growing Drug Discovery team,you willmake a real and direct impact on accelerating the drug discovery process and ultimately benefitingpatients.

About

You

You’rea computational chemistry/cheminformaticsexpert who loves to solve difficult problems andarenot discouraged by challenges. You have a passion for drug discovery and thrive in a fast-paced, dynamic environment. You are curious, love challenges, and enjoy pushing the edge of technology to solve important problems with creative solutions. You’recollaborative by nature, resourceful, open-minded, data-driven, and canoperatewith a sense of urgency.

What You’ll Do
  • Deliver virtual screening workflows that leverage physics- and AI-based modeling methods involving ligand- and structure-based methods, ensemble docking, molecular dynamics, and free energy calculations
  • Provide computational chemistry program support across our drug discovery pipeline spanning target selection, HTS, hit identification/calling, hit to lead, and lead optimization
  • Provide guidance on the application of modern cheminformatics, ML/AI methods for library design (e.g. diversity, focused, fragment, DEL) and analyzing large datasets from HTS campaigns to building predictive models from them
  • Routinely employ expert knowledge and analysis of SAR, physiochemical and ADMET properties
  • Work alongside medicinal chemists to further triage emerging hits for synthesis/purchase
  • Collaborate closely with our data science team to integrate cutting edge AI/ML tools into our chemistry and drug discovery processes
Qualifications
  • PhD in Computational Chemistry orrelated disciplinewith+10years of relevant experience; or Master'splus 18years of relevant experience; or Bachelor's plus
    20years of relevant experience
  • Expertise in virtual screening, HTS triaging, hit calling, and diversity analysis
  • Expertise in computational chemistry software, such as Schrödinger Suite, Rosetta, Alpha Fold, Gromacs, or similar tools
  • Expertise with physics-based methods, molecular dynamics, conformational analysis, free energy perturbation, and quantum mechanics
  • Expertise in cheminformatics data analysis, data mining and machine learning models to solve drug discovery problems
  • Experience with ligand-based design approaches, QSAR, QSPR, multiparameter optimization to rationalize SAR and design novel molecules
  • A track record of publications, patents and/or conference presentations in computational chemistry and/or drug discovery
  • Proficient in scientific programming (e.g. python, KNIME) and data analytics (Spotfire, Data Warrior, Pandas)
  • Excellent problem-solving abilities and the ability to work in a fast-paced, dynamic research environment
  • Strong communication skills with the ability to convey complex scientific concepts to both technical and non-technical stakeholders

At Eikon, employee compensation also includes bonus and equity compensation, in addition to several generous benefit programs, including:

  • 401k plan with company matching
  • Medical (premiums covered by Eikon at 95%), dental and vision insurance (premiums covered by Eikon at 100%)
  • Mental health and wellness benefits
  • Weeklong summer and winter holiday shutdowns
  • Generous paid time off and holiday policies
  • Life/AD&D Insurance (premiums covered by Eikon at 100%) and optional supplemental employee-paid life/AD&D policies
  • Enhanced parental leave benefit
  • Daily subsidized lunch program when on-site

The expected salary range for this role is $204,000 to $223,250 depending on skills, competency, and the market demand for your expertise.

Eikon is proud to be an equal opportunity employer and will consider all qualified applicants for employment.

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