Scientist/Sr. Scientist, Computational Chemistry
Tasks
- Analyze SAR and optimize potency and selectivity
- Apply active learning for compound prioritization
- Apply chemical data quality and reproducible workflow best practices
- Apply reaction enumeration and compound clustering
- Apply structure based and ligand based design approaches
- Build and use QSAR models
- Build decision support systems for design
- Collaborate with cross-functional teams and external partners
- Conduct FEP free energy calculations
- Develop and apply pharmacophore models
- Evaluate target tractability ligandability and binding site quality
- Execute R group analysis and matched molecular pair analysis
- Improve cheminformatics data infrastructure and tools
- Integrate chemical biological DMPK and assay data into dashboards
- Interpret structural biology data for design hypotheses
- Optimize physicochemical properties ADME PK and developability
- Perform docking and virtual screening
- Perform similarity and substructure searching
- Provide computational chemistry support for small molecule drug discovery
- Run molecular dynamics simulations
- Translate modeling results into medicinal chemistry recommendations
- Use AI ML tools for generative molecular design
Perks/Benefits
- N/A
Skills/Tech-stack
ADME | Active Learning | Alphafold | CCDC Tools | ChemAxon | Chemical Data | Chemical Data Curation | Compound Clustering | CryoEM | Data Curation | Data Visualization | DataWarrior | Docking | Drug design | FEP Free Energy | Free energy | Generative Chemistry | Homology Modeling | KNIME | Ligand-Based Design | MOE | Machine Learning | Matched Molecular Pair Analysis | Molecular Dynamics | Pharmacokinetics | Pharmacophore modeling | Pipeline Pilot | Predictive Modeling | Python | QSAR | R Group Analysis | RDKit | Reaction Enumeration | SAR Analysis | Scaffold hopping | Schrödinger | Similarity Searching | Spotfire | Structure-Based Drug Design | Substructure Searching | Toxicology | Virtual Screening | Xray Crystallography
Education
Regions
Countries
States
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