Hollow Cu/CoS2 Nanozyme with Defect-Induced Enzymatic Catalytic Sites and Binding Pockets for Highly Sensitive Fluorescence Detection of Alkaline Phosphatase.
Sign Up to like & getrecommendations! Published in 2024 at "Small"
DOI: 10.1002/smll.202401416
Abstract: Along with an ever-deepening understanding of the catalytic principle of natural enzymes, the rational design of high-activity biomimetic nanozymes has become a hot topic in current research. Inspired by the active centers of natural enzymes… read more here.
Keywords: detection; fluorescence detection; cos2; binding pockets ... See more keywords
Computer-Aided Techniques in the Engineering of Enzyme Binding Pockets: New Perspectives and Frontiers.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.5c05979
Abstract: Enzymes, recognized for their remarkable catalytic efficiency, play a crucial role in a myriad of biochemical reactions. However, the catalytic performance of natural enzymes frequently does not meet the demands of specific applications. To address… read more here.
Keywords: binding pockets; engineering; enzyme; computer aided ... See more keywords
Structure-Based Design of Novel Alkynyl Thio-Benzoxazepinone Receptor-Interacting Protein Kinase-1 Inhibitors: Extending the Chemical Space from the Allosteric to ATP Binding Pockets.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c02067
Abstract: Systemic inflammatory response syndrome (SIRS), characterized by severe systemic inflammation, represents a major cause of health loss, potentially leading to multiple organ failure, shock, and death. Exploring potent RIPK1 inhibitors is an effective therapeutic strategy… read more here.
Keywords: binding pockets; allosteric atp; atp binding; alkynyl ... See more keywords
Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
Sign Up to like & getrecommendations! Published in 2024 at "RSC Advances"
DOI: 10.1039/d3ra08147h
Abstract: This study introduces the PocketCFDM generative diffusion model, aimed at improving the prediction of small molecule poses in the protein binding pockets. The model utilizes a novel data augmentation technique, involving the creation of numerous… read more here.
Keywords: diffusion model; artificial binding; generative diffusion; binding pockets ... See more keywords
Ligand-binding pockets in RNA and where to find them
Sign Up to like & getrecommendations! Published in 2025 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2422346122
Abstract: Significance Only a few dozen RNA–ligand complexes, involving small molecules with favorable (drug-like) physicochemical properties, have been visualized at high resolution. Manipulation of RNA biology using small molecule ligands is thus a promising, yet currently… read more here.
Keywords: pockets rna; binding pockets; biology; rna ... See more keywords
LigVoxel: inpainting binding pockets using 3D‐convolutional neural networks
Sign Up to like & getrecommendations! Published in 2019 at "Bioinformatics"
DOI: 10.1093/bioinformatics/bty583
Abstract: Motivation: Structure‐based drug discovery methods exploit protein structural information to design small molecules binding to given protein pockets. This work proposes a purely data driven, structure‐based approach for imaging ligands as spatial fields in target… read more here.
Keywords: using convolutional; binding pockets; inpainting binding; structure based ... See more keywords
LVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-024-00871-8
Abstract: Previous deep learning methods for predicting protein binding pockets mainly employed 3D convolution, yet an abundance of convolution operations may lead the model to excessively prioritize local information, thus overlooking global information. Moreover, it is… read more here.
Keywords: information; binding pockets; protein; prediction ... See more keywords
DeepBindPoc: a deep learning method to rank ligand binding pockets using molecular vector representation
Sign Up to like & getrecommendations! Published in 2020 at "PeerJ"
DOI: 10.7717/peerj.8864
Abstract: Accurate identification of ligand-binding pockets in a protein is important for structure-based drug design. In recent years, several deep learning models were developed to learn important physical–chemical and spatial information to predict ligand-binding pockets in… read more here.
Keywords: binding pockets; deepbindpoc; method; ligand binding ... See more keywords