Results 1 to 10 of about 6,445,150 (49)
Generating 3D Molecules for Target Protein Binding [PDF]
International Conference on Machine Learning, 2022 A fundamental problem in drug discovery is to design molecules that bind to specific proteins. To tackle this problem using machine learning methods, here we propose a novel and effective framework, known as GraphBP, to generate 3D molecules that bind to
Meng Liu +4 more
semanticscholar +1 more source
Deep geometric representations for modeling effects of mutations on protein-protein binding affinity [PDF]
PLoS Comput. Biol., 2020 Modeling the impact of amino acid mutations on protein-protein interaction plays a crucial role in protein engineering and drug design. In this study, we develop GeoPPI, a novel structure-based deep-learning framework to predict the change of binding ...
Xianggen Liu +3 more
semanticscholar +1 more source
Design of protein-binding proteins from the target structure alone
Nature, 2022 The design of proteins that bind to a specific site on the surface of a target protein using no information other than the three-dimensional structure of the target remains a challenge1–5.
Longxing Cao +34 more
semanticscholar +1 more source
Biological barriers, and the influence of protein binding on the passage of drugs across them
Molecular Biology Reports, 2020 Drug-protein binding plays a key role in determining the pharmacokinetics of a drug. The distribution and protein binding ability of a drug changes over a lifetime, and are important considerations during pregnancy and lactation.
Karolina Wanat
semanticscholar +1 more source
Nucleic Acids Res., 2018 The structural states of proteins include ordered globular domains as well as intrinsically disordered protein regions that exist as highly flexible conformational ensembles in isolation.
Bálint Mészáros +2 more
semanticscholar +1 more source
Definitions, 2020 Protein Binding Domains are structural motifs responsible for the peptide/protein binding activity of proteins.
semanticscholar +1 more source
Robust transcriptome-wide discovery of RNA binding protein binding sites with enhanced CLIP (eCLIP)
Nature Methods, 2016 As RNA-binding proteins (RBPs) play essential roles in cellular physiology by interacting with target RNA molecules, binding site identification by UV crosslinking and immunoprecipitation (CLIP) of ribonucleoprotein complexes is critical to understanding
Eric L. Van Nostrand +13 more
semanticscholar +1 more source
Bioinform., 2019 Motivation Accurate predictions of protein-binding residues (PBRs) enhances understanding of molecular-level rules governing protein–protein interactions, helps protein–protein docking and facilitates annotation of protein functions.
Jian Zhang, Lukasz Kurgan
semanticscholar +1 more source
Cellular & Molecular Immunology, 2020 The outbreak of Coronavirus Disease 2019 (COVID-19) has posed a serious threat to global public health, calling for the development of safe and effective prophylactics and therapeutics against infection of its causative agent, severe acute respiratory ...
Wanbo Tai +7 more
semanticscholar +1 more source
bioRxiv, 2018 Motivation Understanding the relationship between the sequence, structure, binding energy, binding kinetics and binding thermodynamics of protein-protein interactions is crucial to understanding cellular signaling, the assembly and regulation of ...
Justina Jankauskaite +4 more
semanticscholar +1 more source