Academic Journal
OralAbsPredict: A data-driven framework to predict human intestinal absorption (HIA) and human oral bioavailability (HOB) from chemical structures.
| Title: | OralAbsPredict: A data-driven framework to predict human intestinal absorption (HIA) and human oral bioavailability (HOB) from chemical structures. |
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| Authors: | Pore S; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, 188 Raja S C Mullick Road, Kolkata, 700032, India., Roy K; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, 188 Raja S C Mullick Road, Kolkata, 700032, India. Electronic address: kunalroy_in@yahoo.com. |
| Source: | European journal of medicinal chemistry [Eur J Med Chem] 2026 Oct 15; Vol. 316, pp. 119043. Date of Electronic Publication: 2026 Jun 08. |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: Editions Scientifiques Elsevier Country of Publication: France NLM ID: 0420510 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1768-3254 (Electronic) Linking ISSN: 02235234 NLM ISO Abbreviation: Eur J Med Chem Subsets: MEDLINE |
| Imprint Name(s): | Publication: Paris : Editions Scientifiques Elsevier Original Publication: Paris, S.E.C.T. [etc.] |
| MeSH Terms: | Intestinal Absorption* , Software*, Pharmaceutical Preparations/chemistry ; Pharmaceutical Preparations/administration & dosage ; Pharmaceutical Preparations/metabolism ; Humans ; Administration, Oral ; Biological Availability ; Molecular Structure ; Machine Learning |
| Abstract: | Oral absorption is a key pharmacokinetic process for orally administered drugs, determining therapeutic efficacy and influencing distribution, metabolism, and excretion. One of the major reasons a drug fails in early development is poor oral absorption. Therefore, it is important to determine the oral absorption properties of drugs during early development, even before synthesis. Human intestinal absorption (HIA) and human oral bioavailability (HOB) are two important pharmacokinetic properties of orally administered drugs that provide a good measure of drug absorption through the oral route. The experimental determination of the HIA and HOB required substantial time, resources, and money. Therefore, an alternative approach is needed to quickly screen the HIA and HOB of orally administered compounds. In this study, we introduce a Python-based software tool, "OralAbsPredict," that predicts HIA and HOB from chemical structures provided as SMILES strings. This tool returns three predicted values, HIA and HOB at two different experimental cutoffs, i.e., 50% and 20%, based on the developed machine learning models. The tool is based on the developed machine learning models showing good performance not only on the training set (accuracy (Copyright © 2026 Elsevier Masson SAS. All rights reserved.) |
| Competing Interests: | Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. |
| Contributed Indexing: | Keywords: Human intestinal absorption; Human oral bioavailability; Oral absorption; OralAbsPredict |
| Substance Nomenclature: | 0 (Pharmaceutical Preparations) |
| Entry Date(s): | Date Created: 20260609 Date Completed: 20260712 Latest Revision: 20260712 |
| Update Code: | 20260713 |
| DOI: | 10.1016/j.ejmech.2026.119043 |
| PMID: | 42263584 |
| Database: | MEDLINE |
| ISSN: | 1768-3254 |
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| DOI: | 10.1016/j.ejmech.2026.119043 |