SSR-DTA: Substructure-aware multi-layer graph neural networks for drug-target binding affinity prediction.

Accurate prediction of drug-target binding affinity (DTA) is essential in the field of drug discovery. Recently, scientists have been attempting to utilize artificial intelligence prediction to screen out a significant number of ineffective compounds, thereby mitigating labor and financial losses. While graph neural networks (GNNs) have been applied to DTA, existing GNNs have limitations in effectively extracting substructural features across various sizes.

Attribute-guided prototype network for few-shot molecular property prediction.

The molecular property prediction (MPP) plays a crucial role in the drug discovery process, providing valuable insights for molecule evaluation and screening. Although deep learning has achieved numerous advances in this area, its success often depends on the availability of substantial labeled data. The few-shot MPP is a more challenging scenario, which aims to identify unseen property with only few available molecules.

Monodirectional tissue P systems with proteins on cells.

A variant of tissue-like P systems is known as monodirectional tissue P systems, where objects only have one direction to move between two regions. In this article, a special kind of objects named proteins are added to monodirectional tissue P systems, which can control objects moving between regions, and such computational models are named as monodirectional tissue P systems with proteins on cells (PMT P systems). We discuss the computational properties of PMT P systems.

HANSynergy: Heterogeneous Graph Attention Network for Drug Synergy Prediction.

Drug synergy therapy is a promising strategy for cancer treatment. However, the extensive variety of available drugs and the time-intensive process of determining effective drug combinations through clinical trials pose significant challenges. It requires a reliable method for the rapid and precise selection of drug synergies.

PEB-DDI: A Task-Specific Dual-View Substructural Learning Framework for Drug-Drug Interaction Prediction.

Adverse drug-drug interactions (DDIs) pose potential risks in polypharmacy due to unknown physicochemical incompatibilities between co-administered drugs. Recent studies have utilized multi-layer graph neural network architectures to model hierarchical molecular substructures of drugs, achieving excellent DDI prediction performance. While extant substructural frameworks effectively encode interactions from atom-level features, they overlook valuable chemical bond representations within molecular graphs.

Prediction of multi-relational drug-gene interaction via Dynamic hyperGraph Contrastive Learning.

Drug-gene interaction prediction occupies a crucial position in various areas of drug discovery, such as drug repurposing, lead discovery and off-target detection. Previous studies show good performance, but they are limited to exploring the binding interactions and ignoring the other interaction relationships. Graph neural networks have emerged as promising approaches owing to their powerful capability of modeling correlations under drug-gene bipartite graphs.

Sequence Alignment/Map format: a comprehensive review of approaches and applications.

The Sequence Alignment/Map (SAM) format file is the text file used to record alignment information. Alignment is the core of sequencing analysis, and downstream tasks accept mapping results for further processing. Given the rapid development of the sequencing industry today, a comprehensive understanding of the SAM format and related tools is necessary to meet the challenges of data processing and analysis.

Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction.

Recent advances and achievements of artificial intelligence (AI) as well as deep and graph learning models have established their usefulness in biomedical applications, especially in drug-drug interactions (DDIs). DDIs refer to a change in the effect of one drug to the presence of another drug in the human body, which plays an essential role in drug discovery and clinical research. DDIs prediction through traditional clinical trials and experiments is an expensive and time-consuming process.

Dimensionality reduction and visualization of single-cell RNA-seq data with an improved deep variational autoencoder.

Single-cell RNA sequencing (scRNA-seq) is a revolutionary breakthrough that determines the precise gene expressions on individual cells and deciphers cell heterogeneity and subpopulations. However, scRNA-seq data are much noisier than traditional high-throughput RNA-seq data because of technical limitations, leading to many scRNA-seq data studies about dimensionality reduction and visualization remaining at the basic data-stacking stage. In this study, we propose an improved variational autoencoder model (termed DREAM) for dimensionality reduction and a visual analysis of scRNA-seq data.

A model for predicting ncRNA-protein interactions based on graph neural networks and community detection.

Non-coding RNA (ncRNA) s play an considerable role in the current biological sciences, such as gene transcription, gene expression, etc. Exploring the ncRNA-protein interactions(NPI) is of great significance, while some experimental techniques are very expensive in terms of time consumption and labor cost. This has promoted the birth of some computational algorithms related to traditional statistics and artificial intelligence.

Modality-DTA: Multimodality Fusion Strategy for Drug-Target Affinity Prediction.

Prediction of the drug-target affinity (DTA) plays an important role in drug discovery. Existing deep learning methods for DTA prediction typically leverage a single modality, namely simplified molecular input line entry specification (SMILES) or amino acid sequence to learn representations. SMILES or amino acid sequences can be encoded into different modalities.

Predicting ncRNA-protein interactions based on dual graph convolutional network and pairwise learning.

Noncoding RNAs (ncRNAs) have recently attracted considerable attention due to their key roles in biology. The ncRNA-proteins interaction (NPI) is often explored to reveal some biological activities that ncRNA may affect, such as biological traits, diseases, etc. Traditional experimental methods can accomplish this work but are often labor-intensive and expensive.

Neural-Like P Systems With Plasmids and Multiple Channels.

Neural-like P systems with plasmids (NP P systems, in short) are a kind of distributed and parallel computing systems inspired by the activity that bacteria process DNA such as plasmids. An important biological fact is that one or more pili have existed between two neighboring bacteria during the conjugation process, and this phenomenon can be abstracted into the concept of multiple channels. In this paper, we raise a type of distinctive P system that the neural-like P systems with plasmids and multiple channels (NPMC P systems, in short).

Learning spatial structures of proteins improves protein-protein interaction prediction.

Spatial structures of proteins are closely related to protein functions. Integrating protein structures improves the performance of protein-protein interaction (PPI) prediction. However, the limited quantity of known protein structures restricts the application of structure-based prediction methods.

Molecular design in drug discovery: a comprehensive review of deep generative models.

Deep generative models have been an upsurge in the deep learning community since they were proposed. These models are designed for generating new synthetic data including images, videos and texts by fitting the data approximate distributions. In the last few years, deep generative models have shown superior performance in drug discovery especially de novo molecular design.

Deep learning methods for biomedical named entity recognition: a survey and qualitative comparison.

The biomedical literature is growing rapidly, and the extraction of meaningful information from the large amount of literature is increasingly important. Biomedical named entity (BioNE) identification is one of the critical and fundamental tasks in biomedical text mining. Accurate identification of entities in the literature facilitates the performance of other tasks.

Pretraining model for biological sequence data.

With the development of high-throughput sequencing technology, biological sequence data reflecting life information becomes increasingly accessible. Particularly on the background of the COVID-19 pandemic, biological sequence data play an important role in detecting diseases, analyzing the mechanism and discovering specific drugs. In recent years, pretraining models that have emerged in natural language processing have attracted widespread attention in many research fields not only to decrease training cost but also to improve performance on downstream tasks.

MUFFIN: multi-scale feature fusion for drug-drug interaction prediction.

Motivation: Adverse drug-drug interactions (DDIs) are crucial for drug research and mainly cause morbidity and mortality. Thus, the identification of potential DDIs is essential for doctors, patients and the society. Existing traditional machine learning models rely heavily on handcraft features and lack generalization.

Monodirectional Tissue P Systems With Promoters.

Tissue P systems with promoters provide nondeterministic parallel bioinspired devices that evolve by the interchange of objects between regions, determined by the existence of some special objects called promoters. However, in cellular biology, the movement of molecules across a membrane is transported from high to low concentration. Inspired by this biological fact, in this article, an interesting type of tissue P systems, called monodirectional tissue P systems with promoters, where communication happens between two regions only in one direction, is considered.

Local Synchronization on Asynchronous Tissue P Systems With Symport/Antiport Rules.

Asynchronous tissue P systems with symport/antiport rules are a class of parallel computing models inspired by cell tissue working in a non-synchronized way, where the use of rules is not obligatory, that is, at a computation step, an enabled rule may or may not be applied. In this work, the notion of local synchronization is introduced at three levels: rules, channels, and cells. If a rule in a locally synchronous set of rules (resp.

Cell-Like P Systems With Channel States and Symport/Antiport Rules.

Cell-like P systems with symport/antiport rules are inspired by the structure of a cell and the way of communicating substances through membrane channels between neighboring regions. In this work, channel states are introduced into cell-like P systems with symport/antiport rules, and we call this variant of communication P systems as cell-like P systems with channel states and symport/antiport rules. In such P systems, at most one channel is established between neighboring regions, each channel associates with one state in order to control communication at each step, and rules are used in a sequential manner: on each channel at most one rule can be used at each step.

Tissue P Systems With Channel States Working in the Flat Maximally Parallel Way.

Tissue P systems with channel states are a class of bio-inspired parallel computational models, where rules are used in a sequential manner (on each channel, at most one rule can be used at each step). In this work, tissue P systems with channel states working in a flat maximally parallel way are considered, where at each step, on each channel, a maximal set of applicable rules that pass from a given state to a unique next state, is chosen and each rule in the set is applied once. The computational power of such P systems is investigated.

Efficient solutions to hard computational problems by P systems with symport/antiport rules and membrane division.

P systems are computing models inspired by some basic features of biological membranes. In this work, membrane division, which provides a way to obtain an exponential workspace in linear time, is introduced into (cell-like) P systems with communication (symport/antiport) rules, where objects are never modified but they just change their places. The computational efficiency of this kind of P systems is studied.

Normal forms for some classes of sequential spiking neural P systems.

Spiking neural P systems (SN P systems, for short) are a class of distributed parallel computing devices inspired from the way neurons communicate by means of spikes, where each neuron can have several spiking rules and forgetting rules and neurons work in parallel in the sense that each neuron that can fire should fire at each computation step. In this work, we consider SN P systems with the restrictions: 1) systems are simple (resp. almost simple) in the sense that each neuron has only one rule (resp.