title: ADMET-Multi-Output Cheminformatics Models for Drug Delivery, Interactomics, and Nanotoxicology.
abstract: ADMET Chemoinformatics multi-output models are useful for a parallel prediction of multiple experimental parameters related the absorption (A), distribution (D), metabolism (M), excretion (E), and toxicity (T) process of drugs, pollutants, and NPs with a single QSPR model. Here we present one state-of-art review about the different applications of multi-output QSPR models for ADMET process. Some of the models reviewed predict changes in ADMET properties for >3000 assays of and/or >30000 interactions between drugs and >100 targets (metabolizing enzymes, drug transporters, or organisms). Other models predict the self-aggregation of NP micelles of drugs and surfactants with implications in drug delivery and ADMET process. We also included a review of multi-output models for the cytotoxicity or ecotoxicity of NPs related to ADEMT and cell or environment delivery processes.
authors.affiliation: Department of Organic Chemistry II, University of the Basque Country (UPV/EHU), 48940, Bilbao, Spain. humberto.gonzalezdiaz@ehu.eus.
authors.forename: Humberto
authors.initials: H
authors.lastname: González-Díaz