prediction

Estimate fu,p, fu,inc and logP from structure

fu,p from a random forest on RDKit descriptors, with the range that held the measured value for half of held-out drugs; fu,inc from Kilford 2008 at the given incubation concentration. Also returns human plasma CL and Vss predicted from structure alone, as second opinions on the IVIVE and Schmitt results. Predicted values: confirm experimentally. Measured inputs always take precedence.

post/api/prediction/values

Request

  • Base URL: https://api.ivive.app
  • URL: https://api.ivive.app/api/prediction/values
  • Auth: OAuth 2 (password, token URL /api/auth/login)

Request body

smilesstring required
assay_type'microsomes' | 'hepatocytes'
concentrationnumber

Incubation concentration: mg microsomal protein/mL, or 10⁶ hepatocytes/mL.

Response

Successful Response

fu_incnumber required

Kilford 2008 / Hallifax & Houston 2006 from RDKit logP.

logpnumber required

RDKit Crippen logP.

ionizablestring[]

Groups mostly charged at pH 7.4, from substructure patterns (carboxylic acid, tetrazole, aliphatic amine, amidine). The pKa is not predicted: this only says that treating the compound as neutral in Vss is probably wrong.

Changes

No recorded changes to this operation across all 1 revision of this API.