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
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
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