Senior ML/AI Cheminformatics Scientist

Pfizer; Groton (CT); Hybrid; USD 94,000 - 156,000; Full time

Benefits offered by this job

401(k) with Pfizer Matching Contrib.

Relocation assistance

Comprehensive health benefits

Job summary

Pfizer in the United States is seeking a Senior Cheminformatics Data Scientist within the cADME group. You will develop and deploy machine learning models for molecular property prediction, leveraging proprietary datasets to inform hit-to-lead and lead optimization decisions.

You will collaborate with cross-functional PDM teams to integrate AI-driven approaches into discovery workflows, ensuring robust, validated models and measurable impact on project outcomes.

Qualifications

• PhD in Cheminformatics, Computational Chemistry, Bioinformatics or related field or a Master's with 2+ years of experience.
• Strong Python expertise with cheminformatics libraries (RDKit, OpenEye, DeepChem).
• Experience in collaborative data/software environments (git).
• Experience with SAR model-building using SciKit-Learn, Torch, etc.
• Solid understanding of statistics and model evaluation.

Responsibilities

• Develop cheminformatics data-mining for molecular modeling, SAR analysis.
• Process chemical/biological data to evaluate drug-likeness and ADMET.
• Use fingerprints, descriptors, similarity metrics for clustering/classification/regression.
• Assist in development and monitoring of AI/ML models for property prediction.
• Optimize data pipelines for chemical structures using cheminformatics toolkits.
• Collaborate with cross-functional teams to integrate computational workflows.
• Maintain data integrity, reproducibility, and documentation of QSAR/ML models.

Skills

Python

Cheminformatics libraries

RDKit

OpenEye

SciKit-Learn

Torch

Git

Education

PhD in Cheminformatics/Related field

Master's + 2+ years experience

Tools

RDKit

OpenEye

DeepChem

InChI/SMILES

Job description

ROLE SUMMARY

As a Senior Cheminformatics Data Scientist within the Computational Absorption, Distribution, Metabolism, and Excretion (cADME) group in Pfizer’s Pharmacokinetics, Dynamics, and Metabolism (PDM) organization, you will apply data-driven approaches to address critical challenges in small-molecule drug discovery. In this role, you will develop, deploy, and continuously improve machine learning models for molecular property prediction and leverage Pfizer’s proprietary chemical and biological datasets to inform decision-making across hit-to-lead and lead optimization stages. Your work will directly enable more efficient compound prioritization, improved prediction of ADME properties, and accelerated progression of discovery programs. Success in this position will be defined by the delivery of robust, validated computational models and workflows that generate actionable insights and measurable impact on project outcomes. You will collaborate closely with cross-functional PDM partners and external collaborators to integrate AI-driven approaches into discovery workflows and maximize the value of Pfizer’s industry-leading data assets.

KEY RESPONSIBILITIES

• Develop and apply cheminformatics data-mining algorithms for the analysis of molecular modeling, virtual screening, and structure-activity relationship (SAR) analysis.
• Process and analyze chemical and biological datasets to evaluate properties such as drug-likeness, ADMET properties, dosing, etc.
• Utilize molecular fingerprints, descriptors, and similarity metrics for compound clustering, classification, and regression.
• Assist in development, maintenance, and monitoring of AI/ML models used for property prediction.
• Optimize data pipelines for processing and storing chemical structures using cheminformatics toolkits (e.g., RDKit, OpenEye,).
• Collaborate with cross-functional teams to integrate computational approaches into curation and analysis workflows.
• Maintain best practices in data integrity, reproducibility, and documentation of QSAR AI/ML models.

MINIMUM QUALIFICATIONS

• PhD in a relevant field OR Relevant Master's degree with 2+ years of experience in Cheminformatics, Computational Chemistry, Bioinformatics, Data Science, or a related field.
• Proficiency in Python, with experience with cheminformatics libraries and topics (RDKit, OpenEye, DeepChem, InChI, SMILES/SMARTS).
• Experience working in a structured collaborative data and software development environment (git).
• Experience using SAR model-building software such as SciKit-Learn, Torch, etc.
• Strong understanding of basic statistical concepts and how to evaluate and track model performance.

PREFERRED QUALIFICATIONS

• Experience using DAGs to define data pipelines, e.g., Luigi, Airflow, Dagster, Prefect, Kubeflow.)
• Experience working with relational (SQL) and NoSQL databases for chemical data management.
• Experience working with MLOps tools such as MLFlow, Neptune, or SageMaker.

PHYSICAL/MENTAL REQUIREMENTS

Ability to perform mathematical calculations and ability to perform complex data analysis

NON-STANDARD WORK SCHEDULE, TRAVEL OR ENVIRONMENT REQUIREMENTS

Some travel required Relocation support available

WORK LOCATION ASSIGNMENT

This is a hybrid role requiring you to live within commuting distance and work on-site an average of 2.5 days per week. The annual base salary for this position ranges from $93,600.00 to $156,000.00. In addition, this position is eligible for participation in Pfizer’s Global Performance Plan with a bonus target of 12.5% of the base salary and eligibility to participate in our share based long term incentive program. We offer comprehensive and generous benefits and programs to help our colleagues lead healthy lives and to support each of life’s moments.

Benefits

• Benefits offered include a 401(k) plan with Pfizer Matching Contributions and an additional Pfizer Retirement Savings Contribution, paid vacation, holiday and personal days, paid caregiver/parental and medical leave, and health benefits to include medical, prescription drug, dental and vision coverage.
• Learn more at Pfizer Candidate Site – U.S. Benefits | (uscandidates.mypfizerbenefits.com).

Pfizer compensation structures and benefit packages are aligned based on the location of hire. The United States salary range provided does not apply to Tampa, FL or any location outside of the United States. Relocation assistance may be available based on business needs and/or eligibility. Candidates must be authorized to be employed in the U.S. by any employer. U.S. work visa sponsorship (such as TN, O-1, H-1B, etc.) is not available for this role now or in the future.

Sunshine Act Pfizer reports payments and other transfers of value to health care providers as required by federal and state transparency laws and implementing regulations. These laws and regulations require Pfizer to provide government agencies with information such as a health care provider’s name, address and the type of payments or other value received, generally for public disclosure. Subject to further legal review and statutory or regulatory clarification, which Pfizer intends to pursue, reimbursement of recruiting expenses for licensed physicians may constitute a reportable transfer of value under the federal transparency law commonly known as the Sunshine Act. Therefore, if you are a licensed physician who incurs recruiting expenses as a result of interviewing with Pfizer that we pay or reimburse, your name, address and the amount of payments made currently will be reported to the government. If you have questions regarding this matter, please do not hesitate to contact your Talent Acquisition representative.

EEO & Employment Eligibility

Pfizer is committed to equal opportunity in the terms and conditions of employment for all employees and job applicants without regard to race, color, religion, sex, sexual orientation, age, gender identity or gender expression, national origin, disability or veteran status. Pfizer also complies with all applicable national, state and local laws governing nondiscrimination in employment as well as work authorization and employment eligibility verification requirements of the Immigration and Nationality Act and IRCA. Pfizer is an E-Verify employer. This position requires permanent work authorization in the United States. Pfizer endeavors to make www.pfizer.com/careers accessible to all users. If you would like to contact us regarding the accessibility of our website or need assistance completing the application process and/or interviewing, please email [e-mail]. This is to be used solely for accommodation requests with respect to the accessibility of our website, online application process and/or interviewing. Requests for any other reason will not be returned. To learn more about acceptable and prohibited uses of AI during the recruitment process, please review our candidate AI-use guidelines available on Pfizer Careers.

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