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How is the toxicity prediction output interpreted?
The toxicity machine learning model outputs a number between 0 and 1. The closer to 0, the safer the compound. The closer to 1, the more toxic the compound.
What is a SMILES sequence?
The simplified molecular-input line-entry system (SMILES) refers to a line notation for encoding molecular structures.
What is the Synthetic Accessibility Score?
The machine learning synthetic accessibility model outputs a score is between 0 and 1. The closer to 0, the easier the molecule is predicted to be able to synthesize.
The closer to 1, the more difficult the molecule is predicted to be able to synthesize.
What is the Total Polar Surface Area?
The total polar surface area (TPSA) is commonly used in drug discovery as a metric for the optimization of a drug's ability to permeate cells. This value can help answer questions like 'What is the likelihood that this molecule will permeate the blood-brain barrier?'. For molecules to penetrate the blood–brain barrier a TPSA of less than 90 angstroms squared is usually needed.
What is LogP?
LogP is used in drug discovery to understand the behavior of drug molecules in the body and is an indicator for a compound’s absorption, distribution in the body, penetration across vital membranes and biological barriers, metabolism, and excretion (ADME properties). A drug targeting the central nervous system (CNS), oral and intestinal absorption should have a logP value around 2; ideally 1.35–1.8, while a drug intended for sub-lingual absorption should have a logP value >5