Journal of chemical information and modeling
33393291
Deep learning models have demonstrated outstanding results in many data-rich areas of research, such as computer vision and natural language processing. Currently, there is a rise of deep learning in computational chemistry and materials informatics,...
Journal of chemical theory and computation
33904712
Self-assembling peptide nanostructures have been shown to be of great importance in nature and have presented many promising applications, for example, in medicine as drug-delivery vehicles, biosensors, and antivirals. Being very promising candidates...
Deep learning using neural networks relies on a class of machine-learnable models constructed using 'differentiable programs'. These programs can combine mathematical equations specific to a particular domain of natural science with general-purpose, ...
Methods in molecular biology (Clifton, N.J.)
34731467
Within the context of the latest resurgence in the application of artificial intelligence approaches, deep learning has undergone a renaissance over recent years. These methods have been applied to a number of problems in computational chemistry. Com...
Fingerprint (FP) representations of chemical structure continue to be one of the most widely used types of molecular descriptors in chemoinformatics and computational medicinal chemistry. One often distinguishes between two- and three-dimensional (2D...
Journal of chemical information and modeling
35638560
Deep learning has been a prevalence in computational chemistry and widely implemented in molecular property predictions. Recently, self-supervised learning (SSL), especially contrastive learning (CL), has gathered growing attention for the potential ...
Journal of bioinformatics and computational biology
36514872
In this study, we propose , a system that aims to computationally generate novel antiviral peptides (AVPs). This system relies on the key premise of the Generative Adversarial Network (GAN) model and the Feedback method. GAN, a generative modeling ap...
Journal of chemical information and modeling
37549337
Computer-aided drug design (CADD), especially artificial intelligence-driven drug design (AIDD), is increasingly used in drug discovery. In this paper, a novel and efficient workflow for hit identification was developed within the drug discovery pla...
Recently, there has been a significant increase in the use of deep learning techniques in the molecular sciences, which have shown high performance on datasets and the ability to generalize across data. However, no model has achieved perfect performa...
Journal of chemical information and modeling
38294194
Solute carrier transporters (SLCs) are a class of important transmembrane proteins that are involved in the transportation of diverse solute ions and small molecules into cells. There are approximately 450 SLCs within the human body, and more than a ...