Results 51 to 60 of about 600,294 (239)

Cell wall target fragment discovery using a low‐cost, minimal fragment library

FEBS Letters, EarlyView.
LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan, Mathew Stanley, Olawale Raimi, Andrew T. Ferenbach, Helge C Dorfmueller, Daan M. F. van Aalten   +5 more
wiley   +1 more source

Dipeptide Frequency of Word Frequency and Graph Convolutional Networks for DTA Prediction

Frontiers in Bioengineering and Biotechnology, 2020
Deep learning is an effective method to capture drug-target binding affinity, but low accuracy is still an obstacle to be overcome. Thus, we propose a novel predictor for drug-target binding affinity based on dipeptide frequency of word frequency ...
Xianfang Wang, Xianfang Wang, Yifeng Liu, Fan Lu, Hongfei Li, Peng Gao, Dongqing Wei   +6 more
doaj   +1 more source

Surface Mutation Thr34His Facilitates Purification of Haemophilus influenza Carbonic Anhydrase via Metal Affinity Chromatography [PDF]

, 2017
In order to pursue Haemophilus influenza carbonic anhydrase (HICA) as a potential drug target, easy and efficient purification methods must be developed. While immobilized metal affinity chromatography (IMAC) may be used, complications with polyhistidine
Cornely, Dr. Kathleen, Foley, Caroline
core   +1 more source

Structural biology of ferritin nanocages

FEBS Letters, EarlyView.
Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
wiley   +1 more source

Drug-target binding affinity prediction based on power graph and word2vec

BMC Medical Genomics
Background Drug and protein targets affect the physiological functions and metabolic effects of the body through bonding reactions, and accurate prediction of drug-protein target interactions is crucial for drug development.
Jing Hu, Shuo Hu, Minghao Xia, Kangxing Zheng, Xiaolong Zhang   +4 more
doaj   +1 more source

A review of deep learning methods for ligand based drug virtual screening

Fundamental Research
Drug discovery is costly and time consuming, and modern drug discovery endeavors are progressively reliant on computational methodologies, aiming to mitigate temporal and financial expenditures associated with the process.
Hongjie Wu, Junkai Liu, Runhua Zhang, Yaoyao Lu, Guozeng Cui, Zhiming Cui, Yijie Ding   +6 more
doaj   +1 more source

Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I [PDF]

, 2011
Camptothecin (CPT) is a cytotoxic quinoline alkaloid which inhibits the DNA enzyme Topoisomerase-I (Topo-I) and has shown remarkable anticancer activity in preliminary clinical trials. The major limitation is its low solubility and high adverse reaction.
Dharmendra K. Yadav, Feroz Khan, Santosh K. Srivastava   +2 more
core   +2 more sources

Algebraic shortcuts for leave-one-out cross-validation in supervised network inference [PDF]

, 2020
Supervised machine learning techniques have traditionally been very successful at reconstructing biological networks, such as protein-ligand interaction, protein-protein interaction and gene regulatory networks.
Airola, Antti, De Baets, Bernard, Pahikkala, Tapio, Stock, Michiel, Waegeman, Willem   +4 more
core   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Bispecific antibodies: A guide to model informed drug discovery and development

Heliyon, 2021
Affinity (KD) optimization of monoclonal antibodies is one of the factors that impacts the stoichiometric binding and the corresponding efficacy of a drug.
Irina Kareva, Anup Zutshi, Pawan Gupta, Senthil Kabilan   +3 more
doaj   +1 more source