Senior Scientist, Computational Chemistry/AI/ML

Senior Scientist, Computational Chemistry/AI/ML

Location: Boston, USA

Monte Rosa Therapeutics (MRT) seeks to recruit an experienced, highly skilled, and creative computational chemist/AI/ML expert to join MRT’s computational chemistry team. You will connect chemistry to biology to rationally design a new class of novel molecular glue degraders (MGDs). The successful candidate will be involved in many aspects of chemistry research activities, interface with team members on the development of unique chemical matter to solve novel biological problems and contribute to the development of our growing program portfolio. You will work tightly with chemistry, biology, and the rest of the data science team to develop, validate and optimize novel chemical matter to treat patients. In this position, you will make significant contributions at the forefront of drug discovery. Monte Rosa is based in Boston and Basel.

Responsibilities

Develop Innovative Computational Methods

Design and implement new computational and machine learning approaches to support rational Molecular Glue Degrader (MGD) design.

Serve as a critical contributor on project teams, guiding MGD design and optimization by integrating computational techniques such as molecular docking, ligand-based design, diversity and conformational analyses, among others.

Automation of Discovery Chemistry

Lead efforts to automate early-stage discovery chemistry through a combination of data science, cheminformatics, and AI/ML.

Compound Collection Strategy

Continuously refine and execute Monte Rosa’s computational strategy for expanding the compound collection to enhance discovery capabilities.

Large-Scale Data Analysis

Analyze internal high-throughput screening (HTS) data to generate large-scale (SAR) insights, driving hit expansion and supporting the growth of Monte Rosa’s library.

Strategic Presentation and Guidance

Present findings and strategic insights to project teams, ensuring timely analysis to advance key project objectives.

Desired Skills and Experience

• PhD in computational chemistry, computer science, AI/ML, or a related discipline solving biological/chemical problems using computational approaches.
• 5+ years of pharmaceutical/biotech industry experience working with small molecules
• Experience using CADD/cheminformatics/ML tools to identify patterns and determine structure-function relationships, including knowledge of relevant databases and tools.
• Proficiency in Python, SQL, and cheminformatics toolkits (OEChem, RDKit, DeepChem) with practical application of these skills.
• Expertise in machine learning libraries (TensorFlow, Keras, PyTorch, Pandas, Scikit-Learn).
• Demonstrated modelling impact on drug design, including experience in ADMET predictions and multiparameter optimization, ligand and structure-based design, conformational analysis, and pharmacophore development.
• Excellent communication skills and the ability to forge productive relationships and collaborations both internally and externally.
• Experience in targeted protein degradation is a plus.

Interested candidates should forward CV and cover letter to careers-us@monterosatx.com

Monte Rosa Therapeutics (MRT) is a clinical-stage biotechnology company developing highly selective molecular glue degrader (MGD) medicines for patients living with serious diseases in the areas of oncology, autoimmune and inflammatory diseases, and more. MGDs are small molecule protein degraders that have the potential to treat many diseases that other modalities, including other degraders, cannot. Monte Rosa’s QuEEN™ (Quantitative and Engineered Elimination of Neosubstrates) discovery engine combines AI-guided chemistry, diverse chemical libraries, structural biology, and proteomics to identify degradable protein targets and rationally design MGDs with unprecedented selectivity. The QuEEN discovery engine enables access to a wide-ranging and differentiated target space of well-validated biology across multiple therapeutic areas. Monte Rosa has developed the industry’s leading pipeline of MGDs, which spans oncology, autoimmune and inflammatory disease and beyond, and has a strategic collaboration with Roche to discover and develop MGDs against targets in cancer and neurological diseases previously considered impossible to drug.

To learn more about MRTx, visit www.monterosatx.com