Metabolites, 2022 Affinity selection-mass spectrometry (AS-MS) is a label-free binding assay system that uses UHPLC-MS size-based separation methods to separate target-compound complexes from unbound compounds, identify bound compounds, classify compound binding sites ...
Thabo Ramatapa +5 more
doaj +1 more source
Journal of Clinical Tuberculosis and Other Mycobacterial Diseases, 2021 Background: Mycobacterium tuberculosis protein target (DNA gyrase) is a type II topoisomerase target present in all bacteria. The enzyme comprises of two subunits A and B.
Gideon Adamu Shallangwa +1 more
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Probing the interaction of the diarylquinoline TMC207 with its target mycobacterial ATP synthase. [PDF]
PLoS ONE, 2011 Infections with Mycobacterium tuberculosis are substantially increasing on a worldwide scale and new antibiotics are urgently needed to combat concomitantly emerging drug-resistant mycobacterial strains.
Anna C Haagsma +6 more
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Evaluation of Phage Display Discovered Peptides as Ligands for Prostate-Specific Membrane Antigen (PSMA) [PDF]
, 2013 The aim of this study was to identify potential ligands of PSMA suitable for further development as novel PSMA-targeted peptides using phage display technology. The human PSMA protein was immobilized as a target followed by incubation with a 15-mer phage
Shen, Duanwen +15 more
core +1 more source
Crystallographic analysis reveals the structural basis of the high-affinity binding of iophenoxic acid to human serum albumin [PDF]
, 2011 23.04.14 KB.
Chung, Chun-wa +8 more
core +1 more source
ResDTA: Predicting Drug-Target Binding Affinity Using Residual Skip Connections
CoRR, 2023 40 pages, 10 figures, 2 tables.
Partho Ghosh, Md. Aynal Haque
openaire +2 more sources
Molecular simulations on proteins of biomedical interest : A. Ligand-protein hydration B. Cytochrome P450 2D6 and 2C9 C. Myelin associated glycoprotein (MAG) [PDF]
, 2011 TOPIC 1: Water molecules mediating polar interactions in ligand–protein complexes contribute to both binding affinity and specificity. To account for such water molecules in computer-aided drug discovery, we performed an extensive search in the Cambridge
Rossato, Gianluca
core +1 more source
Computational approaches for investigating protein-ligand interactions - towards an in-depth understanding of the dengue virus methyltransferase [PDF]
, 2013 Interactions between proteins and their ligands play crucial roles in many biological processes, such as metabolism, signaling, transport, regulation or molecular recognition. Understanding the molecular basis of protein-ligand interactions is thus of
Schmidt, Tobias Benjamin
core +1 more source
SAM-DTA: a sequence-agnostic model for drug–target binding affinity prediction
Briefings in Bioinformatics, 2022 Abstract Drug–target binding affinity prediction is a fundamental task for drug discovery and has been studied for decades. Most methods follow the canonical paradigm that processes the inputs of the protein (target) and the ligand (drug) separately and then combines them together. In this study we demonstrate, surprisingly, that a model
Zhiqiang Hu +9 more
openaire +2 more sources
Sequence-based drug-target affinity prediction using weighted graph neural networks
BMC Genomics, 2022 Background Affinity prediction between molecule and protein is an important step of virtual screening, which is usually called drug-target affinity (DTA) prediction. Its accuracy directly influences the progress of drug development.
Mingjian Jiang +5 more
doaj +1 more source