Senior Scientist, Computer-Aided Drug Design (CADD)

Key Skills

3D CAD, Aartificial intelligence, C++, Cheminformatics, Clustering, Data Analysis, Data Mining, Design, Drug Discovery, Effective communication skills, KNIME, Machine learning techniques, Python Programming, R Programming

Job Description

Responsibilities:

• Apply computational chemistry techniques to advance small-molecule drug discovery programs (Work collaboratively with chemists, biologists and multidisciplinary project team members from target assessment to hit identification, compound optimization towards clinical candidates)
• A key contributor to compound design and optimization from molecular modeling and data analysis viewpoints (Devise and implement testable hypotheses to formulate compound design strategies)
• Help with new target assessment through druggability, selectivity and/or tool compound analysis. Generate knowledge and insights at the molecular level and help to assist biophysics and biochemical assay interpretation
• Conduct scientific method development in specific cheminformatics/AI (virtual screening, model building for on-target potency or property prediction, molecule generation, etc.) or molecular modeling (SBDD or binding free energy calculation) areas applicable to drug discovery
• Apply existing machine learning or deep learning models in projects, or further develop better algorithm partnering with AI researchers if appropriate
• Have the opportunity to lead CADD initiatives or projects

Requirements:

• Ph. D in Computational Chemistry, Cheminformatics or a related discipline
• 5+ years of industry experience, or 3+ years in industry plus 2+ years academic post-doc experience
• Solid working knowledge of drug discovery principles including the fundamentals of medicinal chemistry, assay technology, structural biology and disease biology
• Strong communication skills and ability in formulating clear scientific hypothesis as well as articulating them during constructive dialogues with multi-disciplinary teams.
• Track record of scientific contributions in the areas of CADD illustrated by publications and/or patents.
• Appetite for molecular design fostered by a sound understanding of 3D modeling concepts (protein-ligand interactions, small molecule conformations, …)
• Experience in AI/ML approaches including model building and statistical analysis
• Familiarity with at least one programming language (Python, R, C, C++ …)
• Proficient with three or more of the modeling and data analysis/visualization software such as Schrodinger, MOE, OpenEye Suite, Pipeline Pilot, Knime, Spotfire, D360
• Experience in (or some of them) compound generative model, data mining and visualization, chemical space analysis (clustering, compound library assessment and HTS data triage), active-learning based virtual screening, free energy calculation, quantum mechanics calculation, or other novel computational approaches
• Fluency in written and spoken English is mandatory