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

Reliable in silico molecular toxicity prediction is a cornerstone of modern drug discovery, offering a scalable alternative to experimental screening. However, the black-box nature of state-of-the-art models remains a significant barrier to…

The task here is to predict the toxicological activity of chemical compounds based on the Tox21 dataset, a benchmark in computational toxicology. After a domain-specific overview of chemical toxicity, we discuss current computational…

Single-step retrosynthesis (SSR) in organic chemistry is increasingly benefiting from deep learning (DL) techniques in computer-aided synthesis design. While template-free DL models are flexible and promising for retrosynthesis prediction,…

Cardiac arrest remains a leading cause of death worldwide, necessitating proactive measures for early detection and intervention. This project aims to develop and assess predictive models for the timely identification of cardiac arrest…

In patients with depression, the use of 5-HT reuptake inhibitors can improve the condition. Topological fingerprints, ECFP4, and molecular descriptors were used. Some SERT and small molecules combined prediction models were established by…

In primary diagnosis and analysis of heart defects, an ECG signal plays a significant role. This paper presents a model for the prediction of ventricular tachycardia arrhythmia using noise filtering, a unique set of ECG features, and a…

Mathematical modeling in systems toxicology enables a comprehensive understanding of the effects of pharmaceutical substances on cardiac health. However, the complexity of these models limits their widespread application in early drug…

Structure determination is essential to a mechanistic understanding of diseases and the development of novel therapeutics. Machine-learning-based structure prediction methods have made significant advancements by computationally predicting…

There has been an increased interest in applying deep neural networks to automatically interpret and analyze the 12-lead electrocardiogram (ECG). The current paradigms with machine learning methods are often limited by the amount of labeled…

Understanding how small molecules perturb gene expression is essential for uncovering drug mechanisms, predicting off-target effects, and identifying repurposing opportunities. While prior deep learning frameworks have integrated multimodal…

We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly…

Heart disease is the major cause of non-communicable and silent death worldwide. Heart diseases or cardiovascular diseases are classified into four types: coronary heart disease, heart failure, congenital heart disease, and cardiomyopathy.…

Objective: This study quantifies the capabilities of GPT-3.5 and GPT-4 for clinical named entity recognition (NER) tasks and proposes task-specific prompts to improve their performance. Materials and Methods: We evaluated these models on…

Extracting drug use information from unstructured Electronic Health Records remains a major challenge in clinical Natural Language Processing. While Large Language Models demonstrate advancements, their use in clinical NLP is limited by…

Protein-ligand binding affinity prediction is essential for drug discovery and toxicity assessment. While machine learning (ML) promises fast and accurate predictions, its progress is constrained by the availability of reliable data. In…

Disease-gene prediction (DGP) refers to the computational challenge of predicting associations between genes and diseases. Effective solutions to the DGP problem have the potential to accelerate the therapeutic development pipeline at early…

Cardiotoxicity related to cancer therapies has become a serious issue, diminishing cancer treatment outcomes and quality of life. Early detection of cancer patients at risk for cardiotoxicity before cardiotoxic treatments and providing…

Recent evidence shows that deep learning models trained on electronic health records from millions of patients can deliver substantially more accurate predictions of risk compared to their statistical counterparts. While this provides an…

The lungs are the essential organs of respiration, and this system is significant in the carbon dioxide and exchange between oxygen that occurs in human life. However, several lung diseases, which include pneumonia, tuberculosis, COVID-19,…

Simultaneously optimizing molecules against multiple therapeutic targets remains a profound challenge in drug discovery, particularly due to sparse rewards and conflicting design constraints. We propose a structured active learning (AL)…