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Printable Handouts
Navigable Slide Index
- Introduction
- Many antibiotics inhibit the ribosome
- Intelligent engine builds perpetual pipeline (1)
- Crystallography shows 50s is a target-of-targets
- From new X-ray crystals to new leads
- AnalogTM
- LINKER essentials: tethering two binding features
- BOMB essentials: grow
- BOMB essentials: grow, search
- BOMB essentials: score, refine
- MUSIC essentials: core-swapping
- QikProp - calculating drug-like properties
- Structures + AnalogTM: balanced compounds
- Case study: enhanced oxazolidinones
- Structural foundations
- Path to enhanced oxazolidinones
- Py contributions represent key interactions
- Probing selectivity of sparsomycin
- Seeking a new lead
- The results (1)
- Difference density map showing rib-X prototype
- Modeling - a perfect match
- The results (2)
- A minimal scaffold for lead optimization
- Minimal scaffold binds effectively in A-site
- Activity against H. influenzae
- H. influenzae activity with time evolution
- H. flu model delivers differentiable oxazolidinones
- Moderate in vivo activity measured
- Predictive model for rat oral bioavailability
- First pool of drug candidates
- Structures + predictive models = time-saving filters
- Intelligent engine builds perpetual pipeline (2)
- Acknowledgments
Topics Covered
- Many antibiotics inhibit the ribosome
- Intelligent engine builds perpetual pipeline
- Crystallography shows 50S is a target-of-targets
- From new X-ray crystals to new leads
- Analog(Trade Mark)
- LINKER essentials: tethering two binding features
- BOMB essentials
- MUSIC essentials: core-swapping
- QikProp: calculating drug-like properties
- Structures + Analog(Trade Mark): balanced compounds
- Case study: enhanced oxazolidinones
- Structural foundations
- Path to enhanced oxazolidinones
- Pi contributions represent key interactions
- Probing selectivity of sparsomycin
- Seeking a new lead
- Difference density map showing rib-X prototype
- Perfect match
- A minimal scaffold for lead optimization
- Minimal scaffold binds effectively in A-site
- Activity against H. influenzae
- H. influenzae activity with time evolution
- H. flu model delivers differentiable oxazolidinones
- Moderate in vivo activity measured
- Predictive model for rat oral bioavailability
- First pool of drug candidates
- Structures + predictive models = time-saving filters
Links
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Talk Citation
Duffy, E. (2008, May 15). Structure-based drug design targeting infectious disease [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved December 25, 2024, from https://doi.org/10.69645/ISPB8442.Export Citation (RIS)
Publication History
Financial Disclosures
- Dr. Erin Duffy has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.