[HTML][HTML] Machine learning-driven QSAR models for predicting the mixture toxicity of nanoparticles

F Zhang, Z Wang, WJGM Peijnenburg… - Environment International, 2023 - Elsevier
Research on theoretical prediction methods for the mixture toxicity of engineered
nanoparticles (ENPs) faces significant challenges. The application of in silico methods …

QSPR analysis of drugs for treatment of schizophrenia using topological indices

X Zhang, MJ Saif, N Idrees, S Kanwal, S Parveen… - ACS …, 2023 - ACS Publications
Schizophrenia is a chronic psychotic disorder characterized primarily by cognitive deficits.
Drugs and therapies are helpful in managing the symptoms, mostly with long-term …

QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent

A Ajala, A Uzairu, GA Shallangwa… - Future Journal of …, 2023 - Springer
Background Alzheimer's disease (AD), the most common cause of dementia in the elderly, is
a progressive neurodegenerative disorder that gradually affects cognitive function and …

Unveiling novel inhibitors of dopamine transporter via in silico drug design, molecular docking, and bioavailability predictions as potential antischizophrenic agents

SB Olasupo, A Uzairu, GA Shallangwa… - Future Journal of …, 2021 - Springer
Background The inhibition of dopamine transporter is known to play a significant role in the
treatment of schizophrenia-related and other mental disorders. In a continuing from our …

Do AutoML-Based QSAR Models Fulfill OECD Principles for Regulatory Assessment? A 5-HT1A Receptor Case

N Czub, A Pacławski, J Szlęk, A Mendyk - Pharmaceutics, 2022 - mdpi.com
The drug discovery and development process requires a lot of time, financial, and workforce
resources. Any reduction in these burdens might benefit all stakeholders in the healthcare …

Structure-based design of potential anti-schistosomiasis agent targeting SmHDAC8: an in silico approach utilizing QSAR, MD simulation and ADMET prediction

SC Ja'afaru, A Uzairu, MS Sallau, GI Ndukwe… - Chemistry Africa, 2024 - Springer
Due to the increasing emergences of drug resistance, there is a need to discover new drugs
that can target Schistosoma mansoni histone deacetylase 8 (SmHDAC8) and effectively …

Development of novel antipsychotic agents by inhibiting dopamine transporter–in silico approach

V Đorđević, S Pešić, J Živković, GM Nikolić… - New Journal of …, 2022 - pubs.rsc.org
Dopamine transporter inhibition is deemed a promising approach to treating schizophrenia.
This research paper outlines various QSAR models for molecules acting as dopamine …

Multivariate QSAR, similarity search and ADMET studies based in a set of methylamine derivatives described as dopamine transporter inhibitors

LHD de Oliveira, JN Cruz, CBR Dos Santos… - Molecular Diversity, 2023 - Springer
The dopamine transporter (DAT), responsible for the regulation of dopaminergic
neurotransmission, is implicated in the etiology of several neuropsychiatric disorders which …

Exploring in silico drug design and pharmacokinetics study for identification of potent antidepressant agents

SB Olasupo, A Uzairu, GA Shallangwa… - Journal of Chemistry …, 2020 - jchemlett.com
In furtherance to our previous study, in silico drug design and pharmacokinetics study were
employed on some arylpiperazine derivatives as inhibitors of serotonin transporter (SERT) …

[PDF][PDF] Pei nenburg, W.. GM, & Vi er, MG (2023)

F Zhang, Z Wang - Machine learning-dri en QS R … - scholarlypublications …
Research on theoretical prediction methods for the mixture toxicity of engineered
nanoparticles (ENPs) faces significant challenges. The application of in silico methods …