HergSPred: accurate classification of hERG blockers/nonblockers with machine-learning models
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 …
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
Protein transporters not only have essential functions in regulating the transport of
endogenous substrates and remote communication between organs and organisms, but …
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 …
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
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 …
causes a large number of deaths around the world. Despite decades of effort, no drugs have …
Proteome-informed machine learning studies of cocaine addiction
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 …
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) …
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 …
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
Dopamine transporters (DAT) are transmembrane proteins that translocate dopamine from
the extracellular space into presynaptic neurons. We aimed to investigate the predictive …
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
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 …
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 …
substances exert their neurobehavioural effects through changing neural signalling within …