Senior Scientist: Cheminformatics & Computational Chemistry needs 10 years' experience
Senior Scientist: Cheminformatics & Computational Chemistry requires:
Hybrid
PhD or MS in Cheminformatics, Computational Chemistry, Medicinal Chemistry, or related field
Strong understanding of small molecule drug discovery workflows
Demonstrated expertise in: o Substructure and similarity search (fingerprints, graph-based, embedding-based) o Shape and pharmacophore searching o Reaction-based and fragment-based enumeration o Docking and structure-based design o QSAR and ligand-based modeling o Active learning and iterative design strategies o Physics-based simulations (e.g., MD, FEP)
Hands-on experience with tools such as: o RDKit, OpenEye, or equivalent o Docking platforms (e.g., Glide, AutoDock, GOLD)
Strong programming skills in Python Preferred Qualifications
Experience working with ultra-large chemical libraries (e.g., Enamine REAL, WuXi Galaxy)
Familiarity with generative chemistry approaches (SMILES-, graph-, or diffusion-based models) Experience integrating ML models into production workflows
Experience with workflow orchestration tools (e.g., Airflow, Nextflow)
Senior Scientist: Cheminformatics & Computational Chemistry duties:
End-to-End Workflow Development
Design and implement workflows spanning: o Virtual screening (ligand-based and structure-based) o Hit identification and hit expansion o Hit-to-lead selection o Lead optimization Method Development & Application Apply and integrate core computational chemistry and cheminformatics methods, including: o Ultra-large library search:
§ Substructure search
§ Fingerprint and embedding-based similarity search
§ Shape and pharmacophore-based screening o Molecular enumeration: § Reaction-based enumeration § Fragment-based design and expansion o Ligand-based modeling: § QSAR, similarity, clustering, active learning loops o Structure-based modeling: § Docking, rescoring, pose prediction, structure-aware search o Physics-based methods: § Molecular dynamics (MD) § Free energy perturbation (FEP) and related approaches Cross-functional Collaboration
Partner with: o Machine Learning teams to integrate predictive and generative models o Software Engineering teams to productionize workflows and ensure scalability o Scientific stakeholders to align workflows with drug discovery needs
...JSA Logistics is a proud Delivery Service Partner (DSP) for Amazon, specializing in the delivery... ...typically over 70 lbs. We operate 14- to 24-foot box trucks and are looking for reliable, safety-focused, and experienced drivers to join our growing team. To schedule an...
...together. Join nearly 4,000 like-minded colleagues globally and build a better future with us. Build a better future as a Category Manager in Edison, NJ or Morelia MX Compensation Range for NJ Residents: $131,490USD - $160,000USD Possible Bonus: 10% AAK...
...Appliance Repair Technician Insight Contracting Job Type: Full-Time Location: Columbia, MO (in-person) Pay: $19.00 - $22.00 per hour Benefits: Paid Time Off, Sick Time, and Company reimbursement toward qualified medical insurance premiums. Job Overview...
...Haus is seeking an experienced Art Director to join our Los Angeles team. In this role, you will own the visual direction of projects from concept through delivery, working closely with Creative Directors and collaborating across design, motion, and development. The ideal...
...WHAT DOES AN ASSOCIATE SEO SPECIALIST DO The Associate SEO Specialist supports the SEO Specialist on their assigned accounts and is expected... ...process please contact us at . Follow us on LinkedIn Twitter Remote Work : No Employment Type : Full-time...