Senior Researcher & Project Head AI-Driven Drug Discovery

About Molecule AI

Molecule AI is building AI-driven infrastructure for drug discovery. Our platform, MoleculeGEN, combines generative models, physics-based simulation, and domain knowledge to accelerate the design of novel therapeutic molecules. We were recently recognized as Emerging AI-Powered Drug Discovery Platform (BioSpectrum Asia Excellence Awards 2024).

We're a multidisciplinary team where AI researchers work alongside expert chemists, biologists, and physicists to solve genuinely hard problems at the intersection of computation and life sciences.

Role Overview

We are seeking an accomplished Senior Researcher and Project Head to lead our AI-Driven Drug Discovery initiatives, including our flagship MoleculeGEN platform. This role sits at the intersection of computational chemistry, medicinal chemistry, and advanced AI, with end-to-end ownership of projects spanning de novo molecular design, lead optimization, and ADMET prediction.

The ideal candidate is a scientist-leader with deep technical credibility, strong project leadership skills, and a passion for building scalable AI platforms that fundamentally transform pharmaceutical R&D.

Key Responsibilities

Scientific & Technical Leadership

• Lead the design, development, and scientific direction of MoleculeGEN, an AI platform for de novo drug design, lead optimization, and ADMET prediction
• Drive AI-first drug discovery pipelines, from hit generation to lead optimization
• Oversee and integrate computational chemistry, medicinal chemistry, and machine learning workflows
• Ensure scientific rigor, reproducibility, and interpretability of AI models

Research & Innovation

• Apply and advance molecular modeling and simulation techniques, including:

Molecular dynamics simulations

Molecular docking and virtual screening

QSAR and predictive modeling

• Design and implement deep learning architectures for molecular generation, property prediction, and optimization
• Stay at the forefront of emerging methods in AI-driven drug discovery and translate them into production-ready systems
• Publish high-impact research and contribute to patents, whitepapers, and thought leadership

Project & Team Management

- Lead and mentor multidisciplinary teams of AI scientists, computational chemists, and medicinal chemists

- Define project roadmaps, milestones, and success metrics across multiple discovery programs

- Ensure timely delivery of research outcomes aligned with business and scientific objectives

- Collaborate closely with leadership, product, and external research partners

Strategic Contribution

- Shape long-term strategy for AI-driven discovery platforms

- Evaluate new therapeutic targets, datasets, and modeling approaches

- Support collaborations with academic institutions, CROs, and pharma partners

Required Qualifications

- PhD in Computational Chemistry, Molecular Sciences, Medicinal Chemistry, or a closely related discipline

- Degree from a top-tier institution, supported by a strong undergraduate academic record

- 10+ years of hands-on experience in pharmaceutical or biotech drug discovery

- Proven experience leading drug discovery programs from hit identification through lead optimization

- Deep expertise in:

- Molecular dynamics and docking

- QSAR and predictive modeling

- Deep learning and generative models for molecules

- Medicinal and molecular chemistry principles

- Demonstrated ability to manage and inspire senior scientific teams

- Strong publication record in peer-reviewed journals

Preferred / Nice-to-Have Qualifications

- Experience building end-to-end AI platforms rather than standalone models

- Exposure to ADMET modeling and multi-objective optimization

- Prior collaboration with pharma, biotech startups, or translational research groups

- Patent filings or experience in technology commercialization

- Familiarity with cloud-based ML pipelines and scalable compute environments

What We're Looking For

- A scientist-builder who enjoys creating platforms, not just running experiments

- A leader with deep domain intuition and strong execution discipline

- Someone excited about reshaping the future of pharmaceutical R&D using AI

- High ownership mindset with the ability to operate independently at a senior level

Selection Process:

- Interested Candidates are mandatorily required to apply through this listing on Jigya. Only applications received through this posting will be evaluated further.

- Shortlisted candidates may be required to appear in a Screening interview administered by Jigya

- Candidates selected after the Jigya screening rounds will be interviewed by KnowDis