Lead ML/AI Cheminformatics Scientist (Hybrid)

Aimlroles; Groton (CT); Hybrid; USD 106,000 - 177,000; Full time

Job summary

Pfizer is seeking a Principal ML/AI Cheminformatics Data Scientist in the cADME group to apply data-driven methods for small-molecule drug discovery. You will develop, deploy, and improve ML models for molecular property prediction using Pfizer’s datasets to inform hit-to-lead and lead optimization decisions.

You will collaborate with medicinal chemists, biologists, and data scientists to integrate AI-driven approaches into discovery workflows and deliver robust, validated models with measurable

Qualifications

• PhD in Cheminformatics, Computational Chemistry, Bioinformatics, Data Science, or a closely related field with 4+ years of drug discovery experience in pharma/biotech.
• Master’s in Cheminformatics, Computational Chemistry, Bioinformatics, Data Science, or related field with 9+ years of drug discovery experience.
• Experience applying AI methods to medicinal chemistry or cheminformatics challenges, including molecular representations and ADMET modeling.
• Strong proficiency in Python and cheminformatics libraries such as RDKit, OpenEye, DeepChem, InChI, and SMILES/SMARTS.

Responsibilities

• Drive AI and cheminformatics advancements by delivering robust, validated workflows and algorithms supporting drug discovery.
• Design and deploy AI workflows for small molecule discovery with defined deliverables like compound lists and SAR analyses.
• Collaborate with medicinal chemists, biologists, and data scientists to integrate computational approaches into workflows.
• Monitor and adopt emerging AI/cheminformatics methods and lead internal training and strategic discussions.
• Collaborate with cross-functional teams to integrate computational solutions into discovery workflows.
• Develop novel algorithms for Pfizer proprietary datasets with measurable outcomes and potential publications or patents.

Skills

Python

RDKit

OpenEye

DeepChem

Molecular representations

AI/ML in cheminformatics

Transformers

Communication across teams

Education

PhD in Cheminformatics

Master's in Cheminformatics

Tools

RDKit

OpenEye

DeepChem

InChI

SMILES/SMARTS

Job description

Pfizer is seeking a Principal ML/AI Cheminformatics Data Scientist in the cADME group to apply data-driven methods for small-molecule drug discovery. You will develop, deploy, and improve ML models for molecular property prediction using Pfizer’s datasets to inform hit-to-lead and lead optimization decisions.

You will collaborate with medicinal chemists, biologists, and data scientists to integrate AI-driven approaches into discovery workflows and deliver robust, validated models with measurable