Chaoyi Xu

I’m a Ph.D. in Computational Chemistry with 3+ years of industry experience in small molecule and PROTAC drug discovery. My expertise spans AI-driven and computer-aided drug design (AIDD/CADD), molecular modeling, and preclinical development in oncology. Most recently, I served as a Senior Research Scientist at Prelude Therapeutics, where I led the development of in-house computational workflows, guided rational compound design through SAR, SBDD, and AI/ML integration, and collaborated cross-functionally with biology, chemistry, and DMPK teams. I have contributed directly to three IND filings—including first-in-human submissions for a SMARCA2 PROTAC and a CDK9 inhibitor—and helped advance programs from early hit discovery through candidate nomination. I also co-authored 15+ peer-reviewed publications in Nature, PNAS, Science Advances, and other leading journals. I’m currently open to new opportunities where I can apply my computational and scientific expertise to accelerate drug discovery in innovative biotech, pharma, or AI-enabled research environments. 🔬 Keywords: CADD, AIDD, Molecular Dynamics, Schrödinger, RDKit, Python, Drug Discovery, Oncology, SAR, SBDD, FBDD, PROTACs, IND Filing, GPU Computing, HPC