Head of Computational Chemistry
Tasks
- Apply active learning for compound prioritization
- Apply structure based and ligand based design
- Build chem and bioinformatics data infrastructure
- Build computational chemistry capabilities
- Build generative chemistry and predictive ADME Tox models
- Build pharmacophore models
- Conduct lead optimization and candidate nomination
- Create decision support systems for design teams
- Define computational chemistry strategy and align with discovery portfolio
- Develop QSAR models
- Establish chemical data quality and metadata standards
- Evaluate and maintain computational tools and platforms
- Execute reaction enumeration and compound clustering
- Execute virtual screening
- Guide SAR interpretation with medicinal chemistry team
- Implement chemical similarity and substructure searching
- Implement reproducible computational workflows
- Integrate chemical biological DMPK and assay data into dashboards
- Lead implementation of AI enabled molecular design tools
- Lead small molecule drug discovery programs
- Optimize potency selectivity ADME PK and developability
- Perform R group analysis and matched molecular pair analysis
- Perform free energy perturbation calculations
- Perform hit identification and hit to lead modeling
- Provide computational modeling support for target evaluation
- Run docking and molecular dynamics studies
- Support portfolio prioritization and risk evaluation
- Train scientists on AI model use and limitations
- Use X ray cryo EM and homology data for design hypotheses
Perks/Benefits
- N/A
Skills/Tech-stack
ADME | Active Learning | Chemical Data | Chemical Data Quality | Cheminformatics | Compound Clustering | Data Curation | Data Quality | Drug design | FEP | Free energy | Free energy perturbation | Generative Chemistry | Ligand-based drug design | Machine Learning | Matched Molecular Pairs | Molecular Docking | Molecular Dynamics | Pharmacokinetics | Pharmacophore modeling | Python | QSAR | R Group Analysis | RDKit | Reaction Enumeration | Scaffold hopping | Similarity Searching | Structure-Based Drug Design | Substructure Searching | Toxicology | Virtual Screening
Education
Regions
Countries
States
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