相关论文: PLANET v2.0: A comprehensive Protein-Ligand Affini…

Accurate prediction of drug-target binding affinity accelerates drug discovery by prioritizing compounds for experimental validation. Current methods face three limitations: sequence-based approaches discard spatial geometric constraints,…

Molecular docking is a central method in the computer-based screening of compound libraries as a part of the rational approach to drug design. Although the method has proved its competence in predicting binding modes correctly, its inherent…

Accurate prediction of protein-ligand binding affinities is crucial for drug development. Recent advances in machine learning show promising results on this task. However, these methods typically rely heavily on labeled data, which can be…

Computational models that accurately predict the binding affinity of an input protein-chemical pair can accelerate drug discovery studies. These models are trained on available protein-chemical interaction datasets, which may contain…

Molecular docking aims to predict the 3D pose of a small molecule in a protein binding site. Traditional docking methods predict ligand poses by minimizing a physics-inspired scoring function. Recently, a diffusion model has been proposed…

Establishing robust and accurate correspondences is a fundamental backbone to many computer vision algorithms. While recent learning-based feature matching methods have shown promising results in providing robust correspondences under…

Monocular depth estimation aims to infer a dense depth map from a single image, which is a fundamental and prevalent task in computer vision. Many previous works have shown impressive depth estimation results through carefully designed…

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…

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due…

Object detection is a core problem in computer vision. With the development of deep ConvNets, the performance of object detectors has been dramatically improved. The deep ConvNets based object detectors mainly focus on regressing the…

Compound-protein pairs dominate FDA-approved drug-target pairs and the prediction of compound-protein affinity and contact (CPAC) could help accelerate drug discovery. In this study we consider proteins as multi-modal data including 1D…

We propose a novel transfer learning approach for orphan screening called corresponding projections. In orphan screening the learning task is to predict the binding affinities of compounds to an orphan protein, i.e., one for which no…

The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and…

Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a…

The discovery of novel drug target (DT) interactions is an important step in the drug development process. The majority of computer techniques for predicting DT interactions have focused on binary classification, with the goal of…

Predicting drug-target binding affinity (DTA) is essential for identifying potential therapeutic candidates in drug discovery. However, most existing models rely heavily on static protein structures, often overlooking the dynamic nature of…

The prediction of intrinsic disorder regions has significant implications for understanding protein functions and dynamics. It can help to discover novel protein-protein interactions essential for designing new drugs and enzymes. Recently,…

Local alignment between medical images and text is essential for accurate diagnosis, though it remains challenging due to the absence of natural local pairings and the limitations of rigid region recognition methods. Traditional approaches…

A key challenge in learning from multimodal biological data is missing modalities, where data from one or more modalities are absent for some patients. Existing approaches either exclude patients with missing modalities, impute missing…

Predicting the bioactivity of a ligand is one of the hardest and most important challenges in computer-aided drug discovery. Despite years of data collection and curation efforts by research organizations worldwide, bioactivity data remains…