Senior Director Cheminformatics & AI

Discover International; Massachusetts; On-site; USD 170,000 - 230,000; Full time

Job summary

Discover International is seeking a Director/Senior Director of Cheminformatics & Applied AI to lead computational chemistry, cheminformatics, ML, and AI in small-molecule drug discovery. The role focuses on hit identification, hit-to-lead, lead optimization, and strategic discovery decisions.

The ideal candidate combines deep technical expertise with a proven track record translating new technologies into tangible research outcomes across multidisciplinary teams.

Qualifications

• PhD in Cheminformatics, Computational Chemistry, Computer Science, Chemical Engineering, Pharmaceutical Sciences or related field with 4+ years of industry experience.
• Demonstrated experience applying computational or AI/ML approaches to drug discovery.
• Strong understanding of small-molecule discovery and medicinal chemistry principles.
• Experience working in multidisciplinary pharmaceutical or biotechnology environments.

Responsibilities

• Lead the development and application of cheminformatics, machine learning, and AI methods for drug discovery.
• Develop computational strategies for hit discovery and optimization across screening and virtual screening approaches.
• Apply AI/ML to complex chemical and biological datasets to generate predictive models, actionable insights, and testable hypotheses.
• Evaluate and implement emerging technologies in AI, generative chemistry, molecular modeling, and data science.
• Partner with medicinal chemistry, computational chemistry, biology, biophysics, ADME, and data science teams.
• Provide scientific direction across multiple discovery programs and influence research strategy and priorities.
• Build external collaborations with academic groups, biotech firms, technology providers, and CROs.
• Mentor and develop computational scientists and contribute to building high-performing teams.
• Communicate scientific strategy, results, and recommendations to senior leadership.

Skills

Python

SQL

AI/ML

Drug discovery

Education

PhD in Cheminformatics/Computational Chemistry/CS/ Chemical Eng/ Pharmaceutical Sciences

MS/BS with 8+ years experience

Tools

RDKit

OpenEye

PyTorch

scikit-learn

Job description

Director / Senior Director – Cheminformatics & Applied AI

Role Overview

We are seeking an experienced Director/Senior Director of Cheminformatics & Applied AI to lead the application of computational chemistry, cheminformatics, machine learning, and AI to small-molecule drug discovery.

This is a senior scientific leadership role with responsibility for advancing computational approaches that improve hit identification, hit-to-lead, lead optimization, and broader discovery decision-making. The ideal candidate combines deep technical expertise with a strong track record of translating emerging technologies into meaningful research outcomes.

Key Responsibilities

• Lead the development and application of cheminformatics, machine learning, and AI methods for drug discovery.
• Develop computational strategies for hit discovery and optimization across screening and virtual screening approaches.
• Apply AI/ML to complex chemical and biological datasets to generate predictive models, actionable insights, and testable hypotheses.
• Evaluate and implement emerging technologies in AI, generative chemistry, molecular modeling, and data science.
• Partner closely with medicinal chemistry, computational chemistry, biology, biophysics, ADME, and data science teams.
• Provide scientific direction across multiple discovery programs and influence research strategy and priorities.
• Build external collaborations with academic groups, biotechnology companies, technology providers, and CROs.
• Mentor and develop computational scientists and contribute to building high-performing, multidisciplinary teams.
• Communicate scientific strategy, results, and recommendations effectively to senior leadership.

Basic Qualifications

• PhD in Cheminformatics, Computational Chemistry, Computer Science, Chemical Engineering, Pharmaceutical Sciences, or a related field with 4+ years of relevant industry experience; or MS/BS with 8+ years of equivalent experience.
• Demonstrated experience applying computational or AI/ML approaches to drug discovery.
• Strong understanding of small-molecule discovery and medicinal chemistry principles.
• Experience working in multidisciplinary pharmaceutical or biotechnology environments.

Preferred Qualifications

• Proven leadership experience in cheminformatics, computational chemistry, AI/ML, or data science for drug discovery.
• Track record of applying computational technologies to advance discovery programs.
• Expertise in predictive modeling, molecular representations, virtual screening, generative design, chemical space exploration, or related areas.
• Strong programming skills in Python and SQL.
• Experience with tools such as RDKit, OpenEye, PyTorch, scikit-learn, or comparable technologies.
• Familiarity with modern AI-assisted coding and research tools.
• Strong scientific publication, patent, or conference record.
• Excellent communication and cross-functional leadership skills.
• Experience mentoring scientists and leading complex technical initiatives.
• Understanding of the drug discovery process from target assessment through candidate selection.

Ideal Candidate

The ideal candidate is an innovative, collaborative, and data-driven scientific leader who can bridge AI, computational science, and experimental drug discovery and turn advanced technologies into practical solutions that accelerate the development of new medicines.