Zonghua Bo
Computational chemist / CADD scientist @ Roche
About
I am a CADD scientist at Roche. My focus is on accelerating portfolio projects through advanced computational approaches, including: virtual screening, molecular simulations, predictive ML models, and generative AI for small-molecule and PROTAC drug design. My foundation is built on a PhD in Computational Chemistry from the University of Oxford (Prof. Fernanda Duarte), where my research focused on both physics-based and machine learning methods to investigate biological and small-molecule transmembrane systems.
China
Shanghai
Biotechnology
Computational Chemistry, Molecular Dynamics, Machine Learning, Drug Discovery, Drug Design, Chemistry, Python (Programming Language), Scientific Modeling, Chemical Biology, Problem Solving, Presentation Skills, Virtual Screening, Research and Development (R&D), Molecular Modeling, Protein Structure, Presentations, Scientific Papers, Research, Creative Problem Solving, Data Analysis
Experience
Computational chemist / CADD scientist
Roche
Shanghai
- Developed generative models for de novo molecule generation and scaffold-based optimization. - Built CADD webtools for macrocycle generation, bioisostere replacement, R-group enumeration. - Applied ligand- and structure-based approaches across hit identification, hit to lead, and lead optimization phases (e.g., docking, shaped-based virtual screening, de novo molecular design, MD simulation, co-folding, cheminformatics, etc)
Postdoctoral researcher
University of Oxford
Oxford, England, United Kingdom
- Awarded and supported by the EPSRC Doctoral Prize to work with Prof. Hagan Bayley FRS, Prof, Yujia Qing and Prof. Fernanda Duarte - Focused on advancing covalent sensing with protein nanopores with both physics-based and data-driven computational approaches - Teaching experiences: (1) College Tutor for Biological Chemistry at Hertford College, (2) College Tutor for Mechanistic Biochemistry at Pembroke College
PhD student researcher
University of Oxford
Oxford, England, United Kingdom
- Employed MD to study the conformations and selectivity of covalently linked small molecules in membrane proteins - Used MD and enhanced sampling methods to investigate the structural dynamics and energy profiles of small molecules diffusing across membrane - Trained ML models to predict transmembrane transport activity of various small molecules
PhD student (taught courses and research rotations)
University of Oxford
Oxford, England, United Kingdom
- Supported by the Synthesis in Biology and Medicine Centre for Doctoral Training (SBM CDT) programme - Trained through taught courses and skills training in organic chemistry and chemical biology - Undertook two 16-week research rotations in the Bayley group (reaction kinetics in nanopore) and in the Duarte group (membrane protein modelling)
CADD research intern
Roche
Shanghai, China
- Developed a deep learning-based virtual screening workflow of billion-compound ultra-large libraries - Employed MD and enhanced sampling methods for ligand binding mechanistic investigations
CADD research scientist
DP Technology
- Co-developed Uni-GBSA, an user-friendly python package for MMGBSA calculations - Contributed to various CADD tools development for docking, FEP calculations, and binding pose stability evaluation
Residential chemistry trainee
GSK
Stevenage, Hertfordshire, United Kingdom
Education
University of Oxford
Computational Chemistry
Fully funded PhD as part of the Synthesis for Biology and Medicine Centre for Doctoral Training (SBM CDT) programme Supervised by Prof. Fernanda Duarte, in collaboration with Prof Hagan Bayley FRS, Prof. Yujia Qing, and Prof. Matthew Langton Thesis: Investigations into Biological and Biomimetic Transmembrane Systems
University of Oxford
Chemistry
Final year thesis: Chemical Reactions across Synthetic Droplet Network, supervised by Prof. Hagan Bayley FRS
Zonghua Bo's Contact Information
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