相关论文: Pharmacology Knowledge Graphs: Do We Need Chemical…

As an efficient model for knowledge organization, the knowledge graph has been widely adopted in several fields, e.g., biomedicine, sociology, and education. And there is a steady trend of learning embedding representations of knowledge…

Traditional Chinese Medicine (TCM) involves complex compatibility mechanisms characterized by multi-component and multi-target interactions, which are challenging to quantify. To address this challenge, we applied graph artificial…

Computationally predicting protein-protein interactions (PPIs) is challenging due to the lack of integrated, multimodal protein representations. DPEB is a curated collection of 22,043 human proteins that integrates four embedding types:…

Accurately predicting the binding affinity between drugs and proteins is an essential step for computational drug discovery. Since graph neural networks (GNNs) have demonstrated remarkable success in various graph-related tasks, GNNs have…

Learning accurate drug representation is essential for tasks such as computational drug repositioning and prediction of drug side-effects. A drug hierarchy is a valuable source that encodes human knowledge of drug relations in a tree-like…

Knowledge graphs enable data scientists to learn end-to-end on heterogeneous knowledge. However, most end-to-end models solely learn from the relational information encoded in graphs' structure: raw values, encoded as literal nodes, are…

Signaling proteins are an important topic in drug development due to the increased importance of finding fast, accurate and cheap methods to evaluate new molecular targets involved in specific diseases. The complexity of the protein…

In structure-based drug design, accurately estimating the binding affinity between a candidate ligand and its protein receptor is a central challenge. Recent advances in artificial intelligence, particularly deep learning, have demonstrated…

This paper studies the problem of predicting missing relationships between entities in knowledge graphs through learning their representations. Currently, the majority of existing link prediction models employ simple but intuitive scoring…

Accumulated clinical studies show that microbes living in humans interact closely with human hosts, and get involved in modulating drug efficacy and drug toxicity. Microbes have become novel targets for the development of antibacterial…

To generate drug molecules of desired properties with computational methods is the holy grail in pharmaceutical research. Here we describe an AI strategy, retro drug design, or RDD, to generate novel small molecule drugs from scratch to…

The identification of essential genes/proteins is a critical step towards a better understanding of human biology and pathology. Computational approaches helped to mitigate experimental constraints by exploring machine learning (ML) methods…

In this study, we present a method of pattern mining based on network theory that enables the identification of protein structures or complexes from synthetic volume densities, without the knowledge of predefined templates or human biases…

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless developments of computer architectures and algorithms. This explosion in the number and extent (in size and time) of MD…

Drug discovery and development is a complex and costly process. Machine learning approaches are being investigated to help improve the effectiveness and speed of multiple stages of the drug discovery pipeline. Of these, those that use…

Biomedical knowledge graphs (KGs) are widely used across research and translational settings, yet their design decisions and implementation are often opaque. Unlike ontologies that more frequently adhere to established creation principles,…

Sampling is an established technique to scale graph neural networks to large graphs. Current approaches however assume the graphs to be homogeneous in terms of relations and ignore relation types, critically important in biomedical graphs.…

Exploring the effects a chemical compound has on a species takes a considerable experimental effort. Appropriate methods for estimating and suggesting new effects can dramatically reduce the work needed to be done by a laboratory. In this…

We present an end-to-end, interpretable, deep-learning architecture to learn a graph kernel that predicts the outcome of chronic disease drug prescription. This is achieved through a deep metric learning collaborative with a Support Vector…

In statistical relational learning, knowledge graph completion deals with automatically understanding the structure of large knowledge graphs---labeled directed graphs---and predicting missing relationships---labeled edges. State-of-the-art…