Drug discovery today
Apr 23, 2024
The enormous growth in the amount of data generated by the life sciences is continuously shifting the field from model-driven science towards data-driven science. The need for efficient processing has led to the adoption of massively parallel acceler...
Current opinion in structural biology
Apr 16, 2024
Molecular simulations are an essential asset in the first steps of drug design campaigns. However, the requirement of high-throughput limits applications mainly to qualitative approaches with low computational cost, but also low accuracy. Unlocking t...
BMC bioinformatics
Apr 12, 2024
BACKGROUND: Biomarker discovery is a challenging task due to the massive search space. Quantum computing and quantum Artificial Intelligence (quantum AI) can be used to address the computational problem of biomarker discovery from genetic data.
Journal of chemical information and modeling
Apr 8, 2024
Understanding the energetic landscapes of large molecules is necessary for the study of chemical and biological systems. Recently, deep learning has greatly accelerated the development of models based on quantum chemistry, making it possible to build...
Neural networks : the official journal of the International Neural Network Society
Feb 15, 2024
The universal approximation theorem is generalised to uniform convergence on the (noncompact) input space R. All continuous functions that vanish at infinity can be uniformly approximated by neural networks with one hidden layer, for all activation f...
Advances in protein chemistry and structural biology
Feb 15, 2024
Translational bioinformatics (TBI) has transformed healthcare by providing personalized medicine and tailored treatment options by integrating genomic data and clinical information. In recent years, TBI has bridged the gap between genome and clinical...
Nature reviews. Drug discovery
Dec 8, 2023
Quantitative structure-activity relationship (QSAR) modelling, an approach that was introduced 60 years ago, is widely used in computer-aided drug design. In recent years, progress in artificial intelligence techniques, such as deep learning, the rap...
Scientific reports
Oct 12, 2023
With the increasing amount of digital data generated by Arabic speakers, the need for effective and efficient document classification techniques is more important than ever. In recent years, both quantum computing and machine learning have shown grea...
Journal of chemical information and modeling
Sep 22, 2023
We present a robust and computationally efficient approach for assigning partial charges of atoms in molecules. The method is based on a hierarchical tree constructed from attention values extracted from a graph neural network (GNN), which was traine...
Journal of chemical information and modeling
Jun 20, 2023
The Quantum Theory of Atoms in Molecules (QTAIM) provides an intuitive, yet physically sound, strategy to determine the partial charges of any chemical system relying on the topology induced by the electron density ρ() . In a previous work [ , , 0141...