brifordwylie
commented
6 months ago ADME Properties: Absorption, Distribution, Metabolism, and Excretion. Knowing these can help optimize drug delivery and efficacy.
Toxicity: You'll definitely want to predict if a compound could be toxic to humans or other organisms.
Binding Affinity: Knowing how well a molecule will bind to a target protein can be key for drug design.
Stability: How long does the molecule last under various conditions? This impacts shelf life and effectiveness.
LogP: The partition coefficient between water and octanol. It gives you an idea about the drug's solubility in fat versus water, which affects how it'll be distributed in the body.
pKa: This property helps you understand how a molecule will behave at different pH levels, affecting its solubility and stability.
Molecular Weight: It often correlates with other important properties like permeability and solubility.
Tautomeric Forms: Some molecules can exist in multiple tautomeric forms, and these can have different properties.
Bioavailability: How much of the drug will actually make it into the bloodstream when administered in various forms (oral, IV, etc.).
Drug-Drug Interactions: If your molecule is likely to interact with other commonly-used drugs, that’s key info.
Resistance Profile: For antimicrobial drugs, how quickly might pathogens develop resistance?
Let's do an RDKIT based example that shows the process of using SageWorks for rapid prototyping.
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