HergSPred: accurate classification of hERG blockers/nonblockers with machine-learning models

X Zhang, J Mao, M Wei, Y Qi… - Journal of chemical …, 2022 - ACS Publications
The human ether-à-go-go-related gene (hERG) K+ channel plays an important role in
cardiac action potentials. The inhibition of the hERG channel may lead to long QT syndrome …

State-of-the-art application of artificial intelligence to transporter-centered functional and pharmaceutical research

J Yin, N You, F Li, M Lu, S Zeng… - Current Drug …, 2023 - ingentaconnect.com
Protein transporters not only have essential functions in regulating the transport of
endogenous substrates and remote communication between organs and organisms, but …

Tidal: topology-inferred drug addiction learning

Z Zhu, B Dou, Y Cao, J Jiang, Y Zhu… - Journal of chemical …, 2023 - ACS Publications
Drug addiction is a global public health crisis, and the design of antiaddiction drugs remains
a major challenge due to intricate mechanisms. Since experimental drug screening and …

Machine learning analysis of cocaine addiction informed by DAT, SERT, and NET-based interactome networks

H Feng, K Gao, D Chen, L Shen… - Journal of chemical …, 2022 - ACS Publications
Cocaine addiction is a psychosocial disorder induced by the chronic use of cocaine and
causes a large number of deaths around the world. Despite decades of effort, no drugs have …

Proteome-informed machine learning studies of cocaine addiction

K Gao, D Chen, AJ Robison… - The journal of physical …, 2021 - ACS Publications
No anti-cocaine addiction drugs have been approved by the Food and Drug Administration
despite decades of effort. The main challenge is the intricate molecular mechanisms of …

Series of (([1, 1′-Biphenyl]-2-yl) methyl) sulfinylalkyl Alicyclic Amines as Novel and High Affinity Atypical Dopamine Transporter Inhibitors with Reduced hERG Activity

TC Ku, J Cao, SJ Won, J Guo… - ACS pharmacology & …, 2024 - ACS Publications
Currently, there are no FDA-approved medications for the treatment of psychostimulant use
disorders (PSUD). We have previously discovered “atypical” dopamine transporter (DAT) …

[HTML][HTML] hERG agonists pose challenges to web-based machine learning methods for prediction of drug-hERG channel interaction

A El Harchi, JC Hancox - Journal of Pharmacological and Toxicological …, 2023 - Elsevier
Pharmacological blockade of the I Kr channel (hERG) by diverse drugs in clinical use is
associated with the Long QT Syndrome that can lead to life threatening arrhythmia. Various …

Limited power of dopamine transporter mRNA mapping for predicting dopamine transporter availability

K Pak, S Seo, MJ Lee, HJ Im, K Kim, IJ Kim - Synapse, 2022 - Wiley Online Library
Dopamine transporters (DAT) are transmembrane proteins that translocate dopamine from
the extracellular space into presynaptic neurons. We aimed to investigate the predictive …

[HTML][HTML] Revealing key structural features for developing new agonists targeting δ opioid receptor: Combined machine learning and molecular modeling perspective

Z Fakhar, A Hosseinpouran, OQ Munro… - Medicine in Drug …, 2024 - Elsevier
Despite being the most widely prescribed and misused type of medication, opioids continue
to function as robust pain relief agents; however, overdosing is a significant cause of …

Molecular mechanisms of action of stimulant novel psychoactive substances that target the high-affinity transporter for dopamine

MA Sahai, J Opacka-Juffry - Neuronal Signaling, 2021 - portlandpress.com
Drug misuse is a significant social and public health problem worldwide. Misused
substances exert their neurobehavioural effects through changing neural signalling within …