Senior Scientist / Tech Lead, AI-Driven Small Molecule Design (Overseas Background Preferred)

About the Role

We are an innovative team dedicated to AI-driven drug discovery, extending AI generative design capabilities to small molecule modalities. We are seeking a Senior Scientist with overseas experience to lead our computational team in advancing AI design to the experimental validation loop.

Key Responsibilities

· Lead AI-assisted design strategies for small molecule drugs, with full accountability from hit identification through lead optimization to candidate nomination

· Establish and optimize computational design pipelines covering molecular generation, virtual screening, molecular docking, ADMET prediction, and binding free energy calculations

· Collaborate closely with wet lab and medicinal chemistry teams to build a computation-experiment feedback loop and continuously iterate design strategies based on activity data

· Track frontiers in AI molecular generation, structure prediction, free energy calculations, and related fields; evaluate and implement emerging methodologies

Qualifications

· PhD in Computational Chemistry, Medicinal Chemistry, Computational Biology, or a related field

· Overseas (North America/Europe/Singapore, etc.) academic or industry experience with demonstrated independent research capability

· Proficiency in mainstream small molecule computational design and virtual screening tools, with proven end-to-end project delivery experience

· Strong programming skills; ability to independently develop analysis scripts and automation pipelines

· Understanding of medicinal chemistry principles, SAR analysis capabilities, and targeted design experience

· Team management experience, or willingness to grow from individual contributor to team leader

Preferred Qualifications

· Hands-on project experience in AI molecular generation (generative models, reinforcement learning, etc.)

· Familiarity with binding free energy calculations (FEP/MM-GBSA) or MD simulations

· Small molecule design experience for non-classical targets (PPI, allosteric, covalent, etc.)

· Full-cycle project experience from computational design to experimental validation

· Publications in high-impact AIDD or computational medicinal chemistry journals

职位描述

我们是以AI驱动药物发现为核心的创新团队，正在将AI生成式设计能力延伸至小分子模态。我们正在寻找一位有海外背景的小分子AIDD资深科学家，带领计算团队将AI设计推进到实验验证闭环。

核心职责

· 主导小分子药物的AI辅助设计策略，覆盖苗头化合物发现、先导化合物优化到候选分子确定全流程

· 建立和优化计算设计管线，涵盖分子生成、虚拟筛选、分子对接、ADMET预测、结合自由能计算等环节

· 与湿实验和药化团队紧密协作，建立计算-实验闭环，基于活性数据持续迭代设计策略

· 跟踪AI分子生成、结构预测、自由能计算等领域前沿，评估新方法并推动落地

任职要求

· 博士学位，计算化学、药物化学、计算生物学或相关方向

· 有海外（北美/欧洲/新加坡等）高校或工业界工作经历，具备独立科研能力

· 熟练掌握主流小分子计算设计与虚拟筛选工具，有完整项目落地经验

· 扎实的编程能力，能独立开发分析脚本和自动化管线

· 理解药物化学基本原理，具备SAR分析能力，有靶向设计经验

· 有带团队经验，或有意愿从独立贡献者成长为团队负责人

加分项

· 有AI分子生成（生成式模型、强化学习等）的实际项目经验

· 熟悉结合自由能计算（FEP/MM-GBSA）或MD模拟

· 有PPI、变构、共价等非经典靶点的小分子设计经验

· 有从计算设计到实验验证全流程的项目经历

· 发表过高水平AIDD或计算药物化学相关论文