SZMAP & GamePlan. Analyzing thermodynamics of water in protein binding sites to guide drug design.

SZMAP & GamePlan with Gunther Stahl, Ph.D.
May 2023

About:
SZMAP and GamePlan are computational tools that analyze the thermodynamics of water in protein binding sites to guide drug design. Learn how semicontinuum solvation modeling reveals hydrophilic and hydrophobic hot spots, generates chemically relevant hypotheses, and informs strategies for handling stabilizing and destabilizing waters. Real-world case studies, including neuraminidase and topoisomerase inhibitors, demonstrate how these insights can accelerate hit-to-lead optimization and improve potency.

Timestamps:
[00:00] - Introduction and webinar overview
[00:28] - Overview of SZMAP and GamePlan
[01:48] - Computational approaches to modeling water
[06:15] - Visualizing hydrophilic and hydrophobic regions in binding sites
[08:19] - Case study: HSP90 Ligand optimization using SZMAP
[10:51] - GamePlan hypothesis generation for ligand design
[14:53] - Strategies for handling stabilizing vs. destabilizing waters
[15:49] - Case study: Neuraminidase inhibitor optimization
[17:48] - Best practices for working with stabilizing waters
[18:00] - Case study: Topoisomerase inhibitor design insights
[21:50] - Q&A session

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OpenEye, Cadence Molecular Sciences’ physics-and AI-based modeling and cheminformatics computational software is an enabler of early-stage drug discovery innovation. The software is used by major pharmaceutical and biotech companies worldwide to help accelerate and advance therapeutic research.

Видео SZMAP & GamePlan. Analyzing thermodynamics of water in protein binding sites to guide drug design. канала OpenEye Cadence