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Overview of Schrödinger Small-Molecule and Biologics Tools for Duke and UNC
March 28, 2023 @ 1:00 pm - 4:00 pm
Location: Perkins Library 217 — Korman Assembly Room
Closest parking is the Bryan Center Parking Garage
- 1pm – 2:30pm: Overview of Small-Molecule Drug Discovery Suite w/Q&A
- 2:30 – 4pm: Overview of Biologics Tools (Antibody/Protein Engineering)
Predictive Modeling of Small Molecules and Biologics Using Schrodinger’s Tools
Abstract: We will present an overview of Schrodinger’s platform that platform integrates solutions for predictive modeling and data analytics, for a wide range of biomolecules. Our platform is deployed by industry leaders worldwide for drug discovery and the physics-based technology has been validated across hundreds of targets in real-world drug discovery projects. In the first half of the workshop we will introduce the Small Molecule Drug Discovery suite, which is designed to accelerate evaluation and optimization of chemical matter in silico ahead of synthesis and assay. Virtual screening tools, such as ligand-based pharmacophore models or structure-based docking, can rapidly identify potent molecules suitable to initiate hit-to-lead efforts. Library enumeration can be employed to identify novel, highly potent molecules. Free Energy Perturbation calculations have been demonstrated to be highly accurate enough to facilitate optimization of drug properties, including drug potency, selectivity, and bioavailability. Molecular Dynamics simulations and tools evaluation water molecules entropy and enthalpy can be used to rationalize existing laboratory data. The second part of the workshop will focus on the Biologics suit, developed for optimizing molecules from sequence to structure. This suite includes homology structure prediction, with specialized tools fort antibodies. Protein-protein and protein-peptide docking can predict putative binding modes. Characterization and liability analysis can be used to improve molecular properties. Protein engineering solutions are offered by a relatively rapid mutation residue scan and more advanced Free Energy Perturbation analyses that enable optimization of binding, selectivity and stability. The workshop will conclude with a question-and-answer session, when participants can discuss with Schrodinger’s scientists about their research interests.
Join us for pizza and scientific discussion! In-Person ONLY!