Drug Discovery: Computational Chemistry Scientist

TCWGlobal; San Diego (CA); On-site; USD 62,000 - 88,000; Full time

Job summary

TCWGlobal is seeking a Computational Chemistry Scientist to support drug discovery programs with computational chemistry, molecular modeling, and AI-driven insights. You will work onsite in San Diego on a 12‑month contract, driving lead identification and optimization through structure‑based design, FEP, and MD analyses.

The role requires hands‑on experience in several computational chemistry areas, strong programming skills, and the ability to communicate complex results to multidisciplinary

Qualifications

• Hands-on experience applying computational chemistry and molecular modeling approaches to drug discovery.
• Experience in protein–ligand docking, post-docking analysis, molecular dynamics, homology modeling, quantum chemistry, pharmacophore analysis, or diversity analysis.
• Strong understanding of physical chemistry, computational chemistry, cheminformatics, molecular modeling, and their application to compound design and optimization.
• Experience using computational methods to support lead identification and optimization within multidisciplinary drug discovery programs.
• Programming or scripting experience using Python, C++, R, or similar languages.
• Familiarity with commercial molecular modeling platforms such as Schrödinger, CCG, OpenEye, or similar tools.
• Ability to interpret computational and experimental results, identify inconsistencies or anomalies, and communicate their scientific implications.
• Strong scientific reasoning, analytical thinking, and problem‑solving skills.
• Ability to independently manage projects and deliver high‑quality work with minimal supervision.
• Excellent written and verbal communication skills with the ability to clearly explain technical concepts and computational results.
• Strong organizational skills and ability to manage multiple deadlines while maintaining accuracy and efficiency.
• Collaborative mindset with the ability to work effectively across multidisciplinary scientific teams.

Responsibilities

• Drive computationally supported drug discovery projects from early lead identification through advanced lead optimization.
• Apply molecular modeling and computational chemistry approaches to design and optimize compounds with balanced target, DMPK, and in‑vivo properties.
• Serve as a subject matter expert in one or more computational discovery approaches.
• Apply molecular modeling techniques including pharmacophore analysis, library design, virtual high‑throughput screening, diversity and similarity analysis, and scaffold hopping.
• Perform protein‑ligand modeling using commercial docking platforms and molecular dynamics methods, including post‑docking analysis.
• Develop and apply machine learning and AI models to predict DMPK and in‑vitro biology endpoints and support multi‑parameter optimization.
• Leverage large chemistry and chemogenomic datasets to generate predictive insights for drug discovery programs.
• Integrate multiple computational approaches to inform compound design strategies.
• Independently drive structure‑based design projects considering target protein flexibility.
• Present computational findings to cross‑functional stakeholders.
• Contribute innovative ideas and advanced methodologies to strengthen capabilities.
• Lead one to two computational technology platforms and develop new methods.

Skills

Computational chemistry

Molecular modeling

Programming (Python/C++/R)

Docking analysis

Molecular dynamics

Cheminformatics

AI/ML in drug discovery

Education

Bachelor's degree in Chemistry

Master's degree in Chemistry

PhD in Computational Chemistry

Tools

Schrödinger

CCG

OpenEye

Job description

TCWGlobal is seeking a Computational Chemistry Scientist to support drug discovery programs with computational chemistry, molecular modeling, and AI-driven insights. You will work onsite in San Diego on a 12‑month contract, driving lead identification and optimization through structure‑based design, FEP, and MD analyses.

The role requires hands‑on experience in several computational chemistry areas, strong programming skills, and the ability to communicate complex results to multidisciplinary