South San Francisco, CA · On-site +1
$110K - $150K/yr
... 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 ...
Quick apply
South San Francisco, CA · On-site +1
$110K - $150K/yr
... 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 ...
Develop QSAR/QSPR models and analytics linking molecular features to target performance. * Select/parameterize force fields; perform QM calculations for key molecular properties. * Package simulation ...
Develop QSAR/QSPR models and analytics linking molecular features to target performance. * Select/parameterize force fields; perform QM calculations for key molecular properties. * Package simulation ...
Develop approaches for MPS-to-in vivo extrapolation and computational toxicology integration (QSAR, machine learning, predictive modeling). * Provide scientific oversight, technical review, and ...
Develop approaches for MPS-to-in vivo extrapolation and computational toxicology integration (QSAR, machine learning, predictive modeling). * Provide scientific oversight, technical review, and ...
Cincinnati, OH · On-site
$80K/yr
Develop, validate, and deploy predictive models using QSAR, machine learning, artificial intelligence, and 2D/3D computational approaches for small-molecule analysis and property prediction. * Apply ...
Cincinnati, OH · On-site
$80K/yr
Develop, validate, and deploy predictive models using QSAR, machine learning, artificial intelligence, and 2D/3D computational approaches for small-molecule analysis and property prediction. * Apply ...
Develop approaches for MPS-to-in vivo extrapolation and computational toxicology integration (QSAR, machine learning, predictive modeling). * Provide scientific oversight, technical review, and ...
Develop approaches for MPS-to-in vivo extrapolation and computational toxicology integration (QSAR, machine learning, predictive modeling). * Provide scientific oversight, technical review, and ...
We are not building incremental QSAR tools. We are building foundational infrastructure for predictive toxicology in the age of AI, systems biology, and large-scale computation. About the Role We are ...
We are not building incremental QSAR tools. We are building foundational infrastructure for predictive toxicology in the age of AI, systems biology, and large-scale computation. About the Role We are ...
Sugar Land, TX · On-site
Develop QSAR/QSPR models and analytics linking molecular features to target performance. * Select/parameterize force fields; perform QM calculations for key molecular properties. * Package simulation ...
Sugar Land, TX · On-site
Develop QSAR/QSPR models and analytics linking molecular features to target performance. * Select/parameterize force fields; perform QM calculations for key molecular properties. * Package simulation ...
Responsibilities : • Develop highly scalable and integrated workflows for relative binding free energy workflows in lead optimization • Explore machine learning models such as 3D-QSAR using large ...
Responsibilities : • Develop highly scalable and integrated workflows for relative binding free energy workflows in lead optimization • Explore machine learning models such as 3D-QSAR using large ...
Responsibilities : • Develop highly scalable and integrated workflows for relative binding free energy workflows in lead optimization • Explore machine learning models such as 3D-QSAR using large ...
Responsibilities : • Develop highly scalable and integrated workflows for relative binding free energy workflows in lead optimization • Explore machine learning models such as 3D-QSAR using large ...
San Francisco, CA · On-site
Strong background in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, cheminformatics libraries (e.g., RDKit, OpenBabel) * Expert coding in at least one ...
San Francisco, CA · On-site
Strong background in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, cheminformatics libraries (e.g., RDKit, OpenBabel) * Expert coding in at least one ...
Demonstrated in-depth knowledge in toxicology, chemistry, chemical structure, QSAR, protein structure * Knowledge in omics analysis and systems biology is a plus * Demonstrated teamwork and project ...
Quick apply
Demonstrated in-depth knowledge in toxicology, chemistry, chemical structure, QSAR, protein structure * Knowledge in omics analysis and systems biology is a plus * Demonstrated teamwork and project ...
Explore machine learning models such as 3D-QSAR using large-scale relative binding free energy calculations * Develop data-driven models using 2D cheminformatics and 3D molecular shape ...
Explore machine learning models such as 3D-QSAR using large-scale relative binding free energy calculations * Develop data-driven models using 2D cheminformatics and 3D molecular shape ...
Racine, WI · On-site
OECD QSAR Toolbox and the US EPA CompTox Dashboard PREFERRED ATTRIBUTES: • Consumer Goods product safety environmental risk assessment experience strongly preferred and the ability to learn and ...
Quick apply
Racine, WI · On-site
OECD QSAR Toolbox and the US EPA CompTox Dashboard PREFERRED ATTRIBUTES: • Consumer Goods product safety environmental risk assessment experience strongly preferred and the ability to learn and ...
New York, NY · On-site
$150K - $250K/yr
You have experience with molecular property prediction or QSAR modeling * You have publications at top-tier venues (e.g., NeurIPS, ICML, ICLR) or relevant chemistry and cheminformatics journals * You ...
New
Quick apply
New York, NY · On-site
$150K - $250K/yr
You have experience with molecular property prediction or QSAR modeling * You have publications at top-tier venues (e.g., NeurIPS, ICML, ICLR) or relevant chemistry and cheminformatics journals * You ...
New
Build and apply cheminformatics descriptors and QSAR/QSPR models adapted for chemically modified oligonucleotides, moving beyond sequence-only representations to capture the full chemical diversity ...
Build and apply cheminformatics descriptors and QSAR/QSPR models adapted for chemically modified oligonucleotides, moving beyond sequence-only representations to capture the full chemical diversity ...
San Francisco, CA · On-site
$69K - $70K/yr
... QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models--ensuring the right approach ...
San Francisco, CA · On-site
$69K - $70K/yr
... QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models--ensuring the right approach ...
... QSAR, molecular simulations, PK/PD, systems biology, or ODE-based models). • Hands-on experience with model monitoring, drift detection, and automated retraining systems. • Familiarity with API ...
... QSAR, molecular simulations, PK/PD, systems biology, or ODE-based models). • Hands-on experience with model monitoring, drift detection, and automated retraining systems. • Familiarity with API ...
Louisville, CO · On-site
$61K - $62K/yr
... QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models--ensuring the right approach ...
Louisville, CO · On-site
$61K - $62K/yr
... QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models--ensuring the right approach ...
... QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models--ensuring the right approach ...
... QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models--ensuring the right approach ...
Boston, MA · On-site
$64K - $64K/yr
... QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models--ensuring the right approach ...
Boston, MA · On-site
$64K - $64K/yr
... QSAR/QSPR modeling, molecular docking, free energy calculations, molecular dynamics, Bayesian experimental design, active learning, deep learning, and generative models--ensuring the right approach ...
$5.29 - $10.18
0% of jobs
$10.18 - $15.08
0% of jobs
$19.97 is the 25th percentile. Wages below this are outliers.
$15.08 - $19.97
25% of jobs
The median wage is $24.67 / hr.
$19.97 - $24.87
26% of jobs
$29.76 is the 75th percentile. Wages above this are outliers.
$24.87 - $29.76
24% of jobs
$29.76 - $34.66
14% of jobs
$34.66 - $39.55
2% of jobs
$39.55 - $44.45
3% of jobs
$44.45 - $49.34
3% of jobs
$49.34 - $54.24
2% of jobs
$54.24 - $59.13
1% of jobs
$5
$28
$59
| Aspect | Qsar | Chemist |
|---|---|---|
| Required Credentials | Degree in chemistry, pharmacology, or related field; often requires experience in data analysis | Degree in chemistry or related field; may require licensure or certification for certain roles |
| Work Environment | Research labs, pharmaceutical companies, or biotech firms focusing on data modeling | Laboratories, manufacturing plants, or research institutions conducting experiments and analysis |
| Industry Usage | Primarily in drug discovery, environmental science, and chemical research for predictive modeling | Involved in product development, quality control, and research within chemical and pharmaceutical industries |
Qsar specialists focus on developing predictive models using chemical data, often working with computational tools. Chemists perform experimental work, analyze substances, and develop new products. While both roles require chemistry knowledge, Qsar roles emphasize data analysis and modeling, whereas chemists focus on hands-on experimentation and synthesis.
South San Francisco, CA • On-site, Remote
$110K - $150K/yr
Full-time
Posted 26 days ago
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
