相关论文: ToxTree: descriptor-based machine learning models …

The human {\it ether-a-go-go} (hERG) potassium channel (K$_\text{v}11.1$) plays a critical role in mediating cardiac action potential. The blockade of this ion channel can potentially lead fatal disorder and/or long QT syndrome. Many drugs…

The link between in vitro hERG ion channel inhibition and subsequent in vivo QT interval prolongation, a critical risk factor for the development of arrythmias such as Torsade de Pointes, is so well established that in vitro hERG activity…

In silico prediction of cardiotoxicity with high sensitivity and specificity for potential drug molecules can be of immense value. Hence, building machine learning classification models, based on some features extracted from the molecular…

Blockage of some ion channels and in particular, the hERG cardiac potassium channel delays cardiac repolarization and can induce arrhythmia. In some cases it leads to a potentially life-threatening arrhythmia known as Torsade de Pointes…

Pain is a significant global health issue, and the current treatment options for pain management have limitations in terms of effectiveness, side effects, and potential for addiction. There is a pressing need for improved pain treatments…

Toxicity prediction of chemical compounds is a grand challenge. Lately, it achieved significant progress in accuracy but using a huge set of features, implementing a complex blackbox technique such as a deep neural network, and exploiting…

Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce.…

Combination therapy has shown to improve therapeutic efficacy while reducing side effects. Importantly, it has become an indispensable strategy to overcome resistance in antibiotics, anti-microbials, and anti-cancer drugs. Facing enormous…

The drug discovery and development process is a long and expensive one, costing over 1 billion USD on average per drug and taking 10-15 years. To reduce the high levels of attrition throughout the process, there has been a growing interest…

We present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…

Heart disease remains a leading cause of mortality and morbidity worldwide, necessitating the development of accurate and reliable predictive models to facilitate early detection and intervention. While state of the art work has focused on…

Background: Virtual Screening (VS) has become an essential tool in drug discovery, enabling the rapid and cost-effective identification of potential bioactive molecules. Among recent advancements, Graph Neural Networks (GNNs) have gained…

Investigation on the electrocardiogram (ECG) signals is an essential way to diagnose heart disease since the ECG process is noninvasive and easy to use. This work presents a supraventricular arrhythmia prediction model consisting of a few…

Room temperature superconductivity remains elusive, and hydrogen-base compounds despite remarkable transition temperatures(Tc) typically require extreme pressures that hinder application. To accelerate discovery under moderate pressures, an…

Adverse drug reactions (ADRs) are a major barrier to safe and effective pharmacotherapy and increasingly reflect higher order interactions between drugs, genetic background, and clinical phenotypes. Existing graph based approaches usually…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

Cardiovascular disease (CVD) remains the foremost cause of mortality worldwide, underscoring the urgent need for intelligent and data-driven diagnostic tools. Traditional predictive models often struggle to generalize across heterogeneous…

Toxicity detection of text has been a popular NLP task in the recent years. In SemEval-2021 Task-5 Toxic Spans Detection, the focus is on detecting toxic spans within passages. Most state-of-the-art span detection approaches employ various…

Cardiovascular disease (CVD) remains a critical global health concern, demanding reliable and interpretable predictive models for early risk assessment. This study presents a large-scale analysis using the Heart Disease Health Indicators…

Endocrine-disrupting chemicals (EDCs) threaten human health, ecosystems, and biodiversity by interfering with hormonal signaling pathways conserved across vertebrates. Traditional in vivo assays are costly and time-consuming, limiting their…