Vinicius Oliveira
Senior Scientist, Computational Chemistry Novo Nordisk
Vini is a Senior Scientist in the Computational Chemistry Group at Novo Nordisk (Boston, MA), specializing in computational drug discovery, protein engineering, and molecular/structural modelling. With global research experience across Novo Nordisk, Eli Lilly, the University of Maryland, CNPEM (Brazil), and São Paulo State University, he leverages techniques like constant pH/enhanced sampled MD, FEP, and AI-driven design to address challenges in molecular discovery and drug design.
Seminars
Friday 20th March 2026
AI–Physics Convergence for Early Discovery: From Tractability & Large-Scale Screening to Candidate Prioritization
9:30 am
- Demonstrate a reproducible workflow that integrates tractability/pocket mapping, large-scale ligand-based and structure-based virtual screening, potency ML using interaction fingerprints, and physics-based scoring (MM-PBSA, RBFE/FEP+, dissociation FE)
- Share applications across two target studies. The first being, 8M-scale screening, pharmacophore/LBVS+SBVS funnel to 496 candidates. The second being, ensemble docking, ML selection, physics-based rescoring
- Demonstrate the translation of computational signals into ranked, purchase-ready lists and model-informed designs in LiveDesign
- Highlight the advantages and caveats in speed and accuracy (e.g., HMR for throughput, cycle-closure curation to remove high-uncertainty RBFE transformations, off-target filters like hERG). Experimental validation is still ongoing
