Head of AI-Driven Peptide Drug Discovery (AIDD)

Role Overview

We are seeking a highly experienced and strategic Head of AI-Driven Peptide Drug Discovery (AIDD) to lead our computational peptide discovery team. You will build and scale a full-stack AI/ML platform for peptide drug design, bridge computational and wet-lab teams, and accelerate the discovery of novel preclinical candidates (PCCs).

Key Responsibilities

1. Lead the end-to-end build and management of the peptide AIDD team, defining the technical roadmap and R&D strategy for computational peptide discovery.
2. Design and implement a full-pipeline algorithmic platform covering peptide molecular generation, structure prediction, binding affinity assessment, and drug-likeness (ADMET) prediction.
3. Drive the practical deployment of cutting-edge technologies in peptide drug discovery, including generative AI, large language model (LLM) fine-tuning, molecular dynamics (MD) simulations, and free energy calculations.
4. Collaborate closely with wet-lab teams to establish a robust dry-wet closed-loop system, iterating algorithms based on experimental data to accelerate the discovery and optimization of peptide PCCs.
5. Monitor global advances in AI-driven peptide discovery, identify emerging technologies, and lead the in-house development or external adoption of core algorithms to maintain a competitive edge.

Requirements

1. PhD degree in Computational Biology, Bioinformatics, Computer Science, Computational Chemistry, or a related field.
2. 8+ years of hands-on experience in AIDD/CADD, with 5+ years of team leadership experience. Prior experience focused on peptide drug discovery algorithms is highly preferred.
3. Proficiency in Python, PyTorch, and TensorFlow; deep familiarity with key tools including AlphaFold, Rosetta, RFdiffusion, and Schrödinger Suite.
4. Proven track record of delivering projects in peptide generation, cyclic peptide design, PPI modulators, and ADMET prediction. High-impact publications in top-tier journals are a strong plus.
5. Strong strategic thinking, cross-functional collaboration skills, and a demonstrated ability to translate complex algorithms into practical, high-impact drug discovery solutions.