Related papers: Drug Resistance Predictions Based on a Directed Fl…
Dental fluorosis is a chronic disease caused by long-term overconsumption of fluoride, which leads to changes in the appearance of tooth enamel. It is an important basis for early non-invasive diagnosis of endemic fluorosis. However, even…
Population pharmacokinetic (PopPK) modelling is a fundamental tool for understanding drug behaviour across diverse patient populations and enabling personalized dosing strategies to improve therapeutic outcomes. A key challenge in PopPK…
Aims. Resistance to targeted therapies remains a major challenge in EGFR-mutant non-small cell lung cancer (NSCLC). Here, we describe a novel metabolic adaptation in osimertinib-resistant cells characterized by elevated acetate levels and…
We report a novel simulation strategy that enables us to identify key parameters controlling the experimentally measurable characteristics of structural protein tags on dsDNA construct translocating through a double nanopore setup. First,…
DNA capture with high fidelity is an essential part of nanopore translocation. We report several important aspects of the capture process and subsequent translocation of a model DNA polymer through a solid-state nanopore in presence of an…
Genomic prediction of drug resistance in Mycobacterium tuberculosis is often hindered by complex epistatic interactions and variable sequencing quality. We present the Interpretable Variant-Aware Multi-Path Network (VAMP-Net), a novel…
Motivated by the size of cell line drug sensitivity data, researchers have been developing machine learning (ML) models for predicting drug response to advance cancer treatment. As drug sensitivity studies continue generating data, a common…
Without knowledge of specific pockets, generating ligands based on the global structure of a protein target plays a crucial role in drug discovery as it helps reduce the search space for potential drug-like candidates in the pipeline.…
The wide spread of coronavirus disease 2019 (COVID-19) has declared a global health emergency. As one of the most important targets for antibody and drug developments, Spike RBD-ACE2 interface has received extensive attention. Here, using…
The advancement of single-cell sequencing technology has promoted the generation of a large amount of single-cell transcriptional profiles, providing unprecedented opportunities to identify drug-resistant cell subpopulations within a tumor.…
Motivation: Site directed mutagenesis is widely used to understand the structure and function of biomolecules. Computational prediction of protein mutation impacts offers a fast, economical and potentially accurate alternative to laboratory…
A long-standing goal of machine-learning-based protein engineering is to accelerate the discovery of novel mutations that improve the function of a known protein. We introduce a sampling framework for evolving proteins in silico that…
Electronic degrees of freedom and their coupling to lattice vibrations in semiconductors can be strongly modified by doping. Accordingly, the addition of surplus charge carriers to chirality-mixed carbon nanotube samples has previously been…
This study introduces a novel approach for early Type 2 Diabetes Mellitus (T2DM) risk prediction using a tabular transformer (TabTrans) architecture to analyze longitudinal patient data. By processing patients` longitudinal health records…
Background: Computational drug repurposing is a cost- and time-efficient approach that aims to identify new therapeutic targets or diseases (indications) of existing drugs/compounds. It is especially critical for emerging and/or orphan…
Since the rise of the SARS-CoV-2 pandemic in the winter of 2019, the need for an affordable and efficient drug has not yet been met. Leveraging its unique, fast and precise binding free energy prediction technology, Aqemia screened and…
The alarming growth of the antibiotic-resistant superbugs methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant Enterococcus (VRE) is driving the development of new technologies to investigate antibiotics and their…
The accurate identification of antiviral peptides (AVPs) is crucial for novel drug development. However, existing methods still have limitations in capturing complex sequence dependencies and distinguishing confusing samples with high…
Structure-based drug design (SBDD) is a critical task in drug discovery, requiring the generation of molecular information across two distinct modalities: discrete molecular graphs and continuous 3D coordinates. However, existing SBDD…
Each and every biological function in living organism happens as a result of protein-protein interactions.The diseases are no exception to this. Identifying one or more proteins for a particular disease and then designing a suitable…