Principal Scientist, Computational Chemistry

Position 

We seek a Principal Scientist in Computational Chemistry with a demonstrated ability of successfully applying in silico technologies to drive the discovery of quality lead-like molecules against hard to drug therapeutic targets. The candidate will apply AI/ML to impact library design, HTS hit identification, virtual screens, and (virtual) hit expansion efforts towards hit-to-lead across multiple projects. The role involves protein modeling, AI co-folded structure/affinity predictions, binding site/ligand-ability assessment, homology-based chemistry mining, virtual screening and purchasable compound procurement. You will daily collaborate closely with biologists, medicinal chemists, software engineers and machine learning experts. As an integral member of our growing Drug Discovery team, you will make a real and direct impact on accelerating the drug discovery process and ultimately benefiting patients. 

About You 

You’re a computational chemistry/cheminformatics expert who loves to solve difficult problems and are not 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’re collaborative by nature, resourceful, open-minded, data-driven, and can operate with 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 or related discipline with +10 years of relevant experience; or Master's plus 18 years of relevant experience; or Bachelor's plus 20 years of relevant experience
• Expertise in virtual screening, HTS triaging, hit calling, and diversity analysis
• Expertise in computational chemistry software, such as Schrödinger Suite, Rosetta, AlphaFold, 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, DataWarrior, 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 $246,750 depending on skills, competency, and the market demand for your expertise.