Related papers: AI Model for Predicting Binding Affinity of Antidi…

The study expands the application of scikit-learn-based machine learning (ML) to the prediction of small biomolecule functionalities based on Carbon 13 isotope (13C) NMR spectroscopy data derived from Simplified Molecular Input Line Entry…

Most widely used ligand docking methods assume a rigid protein structure. This leads to problems when the structure of the target protein deforms upon ligand binding. In particular, the ligand's true binding pose is often scored very…

We present a multi-objective binder design paradigm based on instruction fine-tuning and direct preference optimization (DPO) of autoregressive protein language models (pLMs). Multiple design objectives are encoded in the language model…

Importance: Coronary algorithm for cardiac sub structures and prospective real-time surveillance of cardiac dose exposure. Methods: Retro and prospective study to validate AI auto-segmentation. A 3D UNet was trained on 560 thoracic CT scans…

Type 1 diabetes (T1D) management can be significantly enhanced through the use of predictive machine learning (ML) algorithms, which can mitigate the risk of adverse events like hypoglycemia. Hypoglycemia, characterized by blood glucose…

Molecular optimization, aimed at improving binding affinity or other molecular properties, is a crucial task in drug discovery that often relies on the expertise of medicinal chemists. Recently, deep learning-based 3D generative models…

We proposed a deep learning method for interpretable diabetic retinopathy (DR) detection. The visual-interpretable feature of the proposed method is achieved by adding the regression activation map (RAM) after the global averaging pooling…

In recent years machine learning (ML) took bio- and cheminformatics fields by storm, providing new solutions for a vast repertoire of problems related to protein sequence, structure, and interactions analysis. ML techniques, deep neural…

For effective treatment of Alzheimer disease (AD), it is important to identify subjects who are most likely to exhibit rapid cognitive decline. Herein, we developed a novel framework based on a deep convolutional neural network which can…

Deep learning is quickly becoming the leading methodology for medical image analysis. Given a large medical archive, where each image is associated with a diagnosis, efficient pathology detectors or classifiers can be trained with virtually…

The inapplicability of amino acid covariation methods to small protein families has limited their use for structural annotation of whole genomes. Recently, deep learning has shown promise in allowing accurate residue-residue contact…

Molecular docking is a central method in the computer-based screening of compound libraries as a part of the rational approach to drug design. Although the method has proved its competence in predicting binding modes correctly, its inherent…

Understanding protein solubility is essential for their functional applications. Computational methods for predicting protein solubility are crucial for reducing experimental costs and enhancing the efficiency and success rates of protein…

Predicting response to neoadjuvant therapy is a vexing challenge in breast cancer. In this study, we evaluate the ability of deep learning to predict response to HER2-targeted neo-adjuvant chemotherapy (NAC) from pre-treatment dynamic…

Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery. In recent years, Deep Learning approaches have been applied to problems in the domain such as Drug-Target Interaction Prediction and have shown…

Transcription factors (TFs) are macromolecules that bind to \textit{cis}-regulatory specific sub-regions of DNA promoters and initiate transcription. Finding the exact location of these binding sites (aka motifs) is important in a variety…

Detecting Type 2 Diabetes (T2D) and Prediabetes (PD) is a real challenge for medicine due to the absence of pathogenic symptoms and the lack of known associated risk factors. Even though some proposals for machine learning models enable the…

Progress in the biomedical field through the use of deep learning is hindered by the lack of interpretability of the models. In this paper, we study the RETAIN architecture for the forecasting of future glucose values for diabetic people.…

Characterization of a patient clinical phenotype is central to biomedical informatics. ICD codes, assigned to inpatient encounters by coders, is important for population health and cohort discovery when clinical information is limited.…

In the U.S., over a third of adults are pre-diabetic, with 80\% unaware of their status. This underlines the need for better glucose monitoring to prevent type 2 diabetes and related heart diseases. Existing wearable glucose monitors are…