Position Purpose The Head Computational Chemistry will spearhead the strategic application of computational tools and technologies to accelerate drug discovery programs across diverse therapeutic modalities. The role is pivotal in driving innovation, integrating AI/ML methodologies, and fostering collaboration across interdisciplinary teams to achieve organizational goals in pharmaceutical development.Key ResponsibilitiesStrategic Develop and implement the computational chemistry vision and strategy, aligning with the organization’s drug discovery objectives. Champion the adoption of cutting-edge AI/ML technologies, cheminformatics, and data analytics to optimize the Design-Make-Test-Analyze (DMTA) cycle. Evaluate and integrate emerging computational and drug modalities into discovery workflows, ensuring the organization stays at the forefront of pharmaceutical innovation. Initiate and lead structure-based design projects to advance molecular optimization and protein targeting in priority therapeutic areas.Operational Lead the design, development, and deployment of computational workflows, algorithms, and tools in a global, multi-site Linux and cloud computing environment. Automate in silico design tasks through scripting, programming, and visual workflows to improve efficiency and reproducibility. Collaborate cross-functionally with Medicinal Chemistry, Structural Biology, Biophysics, Pharmacology, ADME/Tox, and IT teams to deliver robust computational solutions. Apply a broad spectrum of computational techniques, including similarity searching, SAR modeling, ligand-protein modeling, and molecule enumeration, to solve complex discovery challenges. Ensure all computational tools and methodologies comply with industry standards and best practices. Financial Optimize resource allocation for computational projects to ensure cost-effective deployment of technologies. Drive efficient use of computational and cloud resources, minimizing redundancy and controlling operational expenses. Contribute to the strategic planning of budgets for computational initiatives, ensuring alignment with business objectives and ROI expectations. People: Provide visionary leadership and mentorship to the computational chemistry team, fostering a culture of innovation, collaboration, and professional growth. Build and manage a high-performing team of computational chemists, data scientists, and algorithm developers. Partner with internal and external stakeholders to build relationships, share knowledge, and drive alignment on strategic goals. Act as a thought leader, representing the organization at industry conferences and contributing to publications and patents. Cultivate a learning mindset within the team, encouraging continuous skill development in cheminformatics, data science, and emerging technologies.Profile Requirements Educational Qualification Ph.D. in Cheminformatics, Computational Chemistry, Computational Biophysics, Bioinformatics, or a related field. Previous Experience 8-10+ years of relevant drug discovery experience with demonstrated impactful contributions to small-molecule programs. Industry to be hired from Preferably CRO/CDMO or Pharmaceutical & biotechnology industry. Functional Competencies Experience with AI/ML toolkits such as PyTorch and Tensor Flow. Expertise in cheminformatic data analysis and large-scale data handling. Hands-on experience in use of issue tracking tools, source control, and build management. High-level proficiency in scripting or programming languages such as Python, C++ Strong oral and written communication skills, organizational and leadership capabilities. Efficient and flexible disposition, able to rapidly learn new fields and use data science and machine learning to improve decision making and workflows. Ability to thrive in a Linux/Unix enterprise environment.Behavioral and Leadership Competencies Strong leadership skills with the ability to inspire and drive a culture of quality and compliance. Considers the impact of decisions on overall quality and compliance. Collaborates with other departments, including Research and Development, Manufacturing, and Regulatory Affairs, to ensure a unified approach to quality. Excellent communication and interpersonal skills.
Job Title
Computational Scientist