14th Antibody Industrial Symposium

Leveraging State-of-The-Art In Silico Modeling and Informatics: An End-To-End Biologics Design Worflow From Bioluminate To LiveDesign

Speaker:
Jelena Vucinic, Senior Scientist II, Applications Science, Schrödinger

Abstract:
The design and optimization of modern biologics increasingly relies on seamless integration of structural modeling, predictive algorithms, and collaborative informatics platforms. This workshop will demonstrate an end-to-end workflow that brings together the capabilities of the Schrödinger core suite, BioLuminate, and LiveDesign to accelerate biologics discovery and engineering. We begin in BioLuminate, showcasing a range of modeling capabilities used in early antibody assessment and engineering. Participants will explore antibody liability and developability analysis, structure-guided ideation, and a series of engineering strategies powered by state-of-the-art free energy methods — including protein FEP+, residue-scanning FEP, and pH-dependent calculations. These approaches will be demonstrated in the context of practical design questions such as affinity tuning, specificity engineering, and mitigation of liabilities. The resulting in silico predictions will then be transferred into LiveDesign, where they can be combined with experimental data to support iterative design cycles. Within LiveDesign, attendees will learn how to analyze multi-modal data, generate hypotheses, perform virtual variant exploration, and prioritize next-step engineering ideas using LiveDesign’s collaborative and decision-support environment.