BIOVIAMolecular Modeling
Library Design and Analysis
Ideally, compound libraries used for virtual high-throughput screening maximize diversity while optimizing key molecular properties. This course discusses the tools within Discovery Studio used to design, analyze, select subsets, and compare combinatorial libraries.
- Level
- Fundamental
- Length
- 8 hours
- Product
- Discovery Studio
- Delivery
- Instructor-led
Topics covered
- Library enumeration (reaction-based and R-group/Markush)
- Diversity selection and clustering, similarity selection
- Compound selection optimizing multiple molecular properties simultaneously using Pareto methods
- Selection of subset libraries to complement and augment existing libraries
- Comparison of libraries
Prerequisites
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