AI-based protein structure prediction in drug discovery: impacts and challenges

M Schauperl, RA Denny - Journal of Chemical Information and …, 2022 - ACS Publications
Proteins are the molecular machinery of the human body, and their malfunctioning is often
responsible for diseases, making them crucial targets for drug discovery. The three …

Genetics of sudden cardiac death

CR Bezzina, N Lahrouchi, SG Priori - Circulation research, 2015 - Am Heart Assoc
Sudden cardiac death occurs in a broad spectrum of cardiac pathologies and is an important
cause of mortality in the general population. Genetic studies conducted during the past 20 …

[HTML][HTML] Cryo-EM structure of a KCNQ1/CaM complex reveals insights into congenital long QT syndrome

J Sun, R MacKinnon - Cell, 2017 - cell.com
KCNQ1 is the pore-forming subunit of cardiac slow-delayed rectifier potassium (I Ks)
channels. Mutations in the kcnq1 gene are the leading cause of congenital long QT …

The membrane electric field regulates the PIP2-binding site to gate the KCNQ1 channel

VS Mandala, R MacKinnon - Proceedings of the National …, 2023 - National Acad Sciences
Voltage-dependent ion channels underlie the propagation of action potentials and other
forms of electrical activity in cells. In these proteins, voltage sensor domains (VSDs) regulate …

Personalized medicine: progress and promise

IS Chan, GS Ginsburg - Annual review of genomics and human …, 2011 - annualreviews.org
Personalized medicine is a broad and rapidly advancing field of health care that is informed
by each person's unique clinical, genetic, genomic, and environmental information …

Drug-induced QT interval prolongation: mechanisms and clinical management

S Nachimuthu, MD Assar… - Therapeutic advances in …, 2012 - journals.sagepub.com
The prolonged QT interval is both widely seen and associated with the potentially deadly
rhythm, Torsades de Pointes (TdP). While it can occur spontaneously in the congenital form …

Model for long QT syndrome type 2 using human iPS cells demonstrates arrhythmogenic characteristics in cell culture

AL Lahti, VJ Kujala, H Chapman… - Disease models & …, 2012 - journals.biologists.com
Long QT syndrome (LQTS) is caused by functional alterations in cardiac ion channels and is
associated with prolonged cardiac repolarization time and increased risk of ventricular …

Machine-learning-based similarity meets traditional QSAR:“q-RASAR” for the enhancement of the external predictivity and detection of prediction confidence outliers …

A Banerjee, K Roy - Chemometrics and Intelligent Laboratory Systems, 2023 - Elsevier
Recently, the concept of quantitative Read-Across Structure-Activity Relationship (q-RASAR)
has been introduced by using various Machine Learning (ML)-derived similarity functions in …

Cardiac potassium channel subtypes: new roles in repolarization and arrhythmia

N Schmitt, M Grunnet, SP Olesen - Physiological reviews, 2014 - journals.physiology.org
About 10 distinct potassium channels in the heart are involved in shaping the action
potential. Some of the K+ channels are primarily responsible for early repolarization …

AfroDb: a select highly potent and diverse natural product library from African medicinal plants

F Ntie-Kang, D Zofou, SB Babiaka, R Meudom… - PloS one, 2013 - journals.plos.org
Computer-aided drug design (CADD) often involves virtual screening (VS) of large
compound datasets and the availability of such is vital for drug discovery protocols. We …