QSPR modeling to predict the Partition Coefficient (logP) of psychoanaleptic drugs using ARKA descriptors

2025/09/24 by Meriem Ouaissa, Maamar Laidi, Othmane Benkortbi +2 · 1 voice
Biochemistry, Genetics and Molecular Biology · Computer Science · #Computational Drug Discovery Methods #Metabolomics and Mass Spectrometry Studies

paper · doi:10.1016/j.jmgm.2025.109179

openalex publication_date 2025/09/24 · crossref created 2025/09/24 · openalex created_date 2025/10/10 · crossref deposited 2025/11/30 · crossref issued 2026/01/01 · crossref published 2026/01/01 · crossref published-print 2026/01/01 · crossref indexed 2026/07/10 · openalex updated_date 2026/07/11

Citations

• alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints
• Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood–Brain Barrier Permeability
• OWPCP: A Deep Learning Model to Predict Octanol-Water Partition Coefficient
• Risk assessment of industrial chemicals towards salmon species amalgamating QSAR, q-RASAR, and ARKA framework

Discussions

• New QSPR study in J. Mol. Graphics & Modelling by Ouaissa et al. (2026) used #alvaDesc and #alvaModel to predict logP of psychoanaleptic drugs. 📄 doi.org/10.1016/j.jm... 🔗 alvascience.com #Cheminf [bsky, 0 points, 0 comments]