Data sources and licences

ivive.app is built on public data. These are the sources, what each is used for, and the licence it comes under. Values the app returns (reference drugs, published animal PK) are passed on under the same licences.

fu,p prediction

Median human plasma fraction unbound per structure, from:

• httk R package 2.7.4, US EPA (CRAN). MIT licence.
• AstraZeneca in-vitro DMPK data (2016), deposited in ChEMBL as CHEMBL3301361, via Therapeutics Data Commons. ChEMBL data is from EMBL-EBI under CC BY-SA 3.0; the TDC entry under CC BY 4.0.
• Krumpholz et al., Database 2024:baae063; data doi:10.17632/3bs5526htd.1. CC BY 4.0.
• Seal et al., J Cheminform 17:147 (2025), PKSmart, with the Lombardo et al. 2018 compilation. Apache-2.0.
• Fang et al. 2023, Biogen public ADME set (molecularinformatics/Computational-ADME). MIT licence.

Clearance and Vss from structure

Human intravenous plasma clearance and Vss from PKSmart (Seal et al. 2025, Apache-2.0), the Lombardo et al. 2018 lineage.

Reference drugs

The 300 drugs the IVIVE range is calibrated on, also shown as nearest known drugs: observed plasma clearance from Obach 2008 (via httk) or Lombardo 2018 (via PKSmart); in-vitro CLint from httk, ChEMBL 37 or the AstraZeneca set in TDC. Each row names its source.

Published animal PK

Rat, dog and monkey intravenous plasma clearance from PKSmart Animal_PK_data.csv (Seal et al. 2025, Lombardo compilation). Apache-2.0.

Share-alike

Because they include ChEMBL data, the derived training and reference tables are offered under CC BY-SA 3.0. If you reuse values the app returns, credit the source named with each value and keep the licence. Only sources whose licence permits commercial use are included.

Methods

Equations and their papers (Obach 1999; Houston & Carlile 1997; Schmitt 2008; Kilford 2008; and others) are cited next to each method in the app.