Research Fellow, Computational Chemistry – 8+ years
Core
Lead computational chemistry initiatives and AI/ML integration to advance drug discovery from hit identification to clinical candidate selection.
Role type
Senior IC computational chemistry research fellow
Builds
In silico drug discovery workflows, computational software, and data-driven design hypotheses for pharmaceutical clients
Domain
Pharmaceutical drug discovery and computational chemistry
Deliverable
production ML models | product features
Required skills
computational chemistry methods, medicinal chemistry principles, ligand-based design (QSAR, similarity searching), free energy methods (FEP, MM-GBSA), large dataset curation, modern AI/ML in drug discovery, statistical thinking, cross-functional collaboration
Preferred skills
lead optimization support, ADMET prediction tool integration, experimental data assessment (SAR, assay variability), leadership and mentoring, strategic deployment of AI/ML approaches
Technologies
docking and scoring software, computer-aided drug design (CADD) simulation tools, data-mining and visualization platforms
Responsibilities
Represent Computational Chemistry as subject matter expert for nonclinical R&D; Independently pursue research projects and implement novel computational workflows; Contribute to development of state-of-the-art computational software and CADD techniques; Analyze, interpret, and report research informatics data; Partner with medicinal chemistry teams on lead optimization (docking, scoring); Apply or develop new tools for integrative analysis of large datasets; Participate in data governance objectives; Provide regular communication on project status and strategies to leadership; Ensure project alignment with company policies and EHS requirements
Seniority
Senior, hands-on IC with research leadership