This page contains questions from the ChEMBL session and the responses provided.
Information on Virtual Screening
Binding affinities are based on free energy of ligand/target system; the combined energy vs separate energy of both components
- Enthalpy - Imagine it as two lovers
- Binding entropy - what keeps the components together?
Interactions occur in an aqueous environment
- Need development and validation of screening before conducting screen
- Base on existing knowledge of the environment
Virtual screening - has existed in the literature since the mid 1990’s
- Ligand-based
- Need known molecular shapes
- Need 3D model of target
Is NMR not a better way to gain knowledge of a protein’s structure?
- NMR has low resolution and is therefore not accurate enough for small chemical compounds
How useful is virtual screening for finding targets you don’t want to bind to?
- The techniques in the presentation are not great for this
- Other approaches might be useful if you adapted them
Could you quantify knowledge to prepare for a screen?
- Look in more detail and refine the question you are trying to ask
- Iteratively build up more information after you get first results
- Be careful though!