Evolutionary conservation of influenza A PB2 sequences reveals potential target sites for small molecule inhibitors. [PDF]
, 2017 The influenza A basic polymerase protein 2 (PB2) functions as part of a heterotrimer to replicate the viral RNA genome. To investigate novel PB2 antiviral target sites, this work identified evolutionary conserved regions across the PB2 protein sequence ...
Kukol, A. +3 more
core +3 more sources
Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB. [PDF]
, 2016 Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process.
Brindha, Sridharan +4 more
core +1 more source
WideDTA: prediction of drug-target binding affinity
, 2019 Motivation: Prediction of the interaction affinity between proteins and compounds is a major challenge in the drug discovery process. WideDTA is a deep-learning based prediction model that employs chemical and biological textual sequence information to predict binding affinity.
Öztürk, Hakime +2 more
openaire +2 more sources
Predicting drug–target binding affinity with cross-scale graph contrastive learning
Briefings in Bioinformatics, 2023 Abstract Identifying the binding affinity between a drug and its target is essential in drug discovery and repurposing. Numerous computational approaches have been proposed for understanding these interactions. However, most existing methods only utilize either the molecular structure information of drugs and targets or the interaction ...
Wang, Jingru +3 more
openaire +2 more sources
Rocaglates convert DEAD-box protein eIF4A into a sequence-selective translational repressor. [PDF]
, 2016 Rocaglamide A (RocA) typifies a class of protein synthesis inhibitors that selectively kill aneuploid tumour cells and repress translation of specific messenger RNAs.
Floor, Stephen N +2 more
core +1 more source
Incorporation of aptamers in the terminal loop of shRNAs yields an effective and novel combinatorial targeting strategy. [PDF]
, 2017 Gene therapy by engineering patient's own blood cells to confer HIV resistance can potentially lead to a functional cure for AIDS. Toward this goal, we have previously developed an anti-HIV lentivirus vector that deploys a combination of shRNA, ribozyme ...
Castanotto, Daniela +4 more
core +1 more source
Comparison Study of Computational Prediction Tools for Drug-Target Binding Affinities [PDF]
Frontiers in Chemistry, 2019 The drug development is generally arduous, costly, and success rates are low. Thus, the identification of drug-target interactions (DTIs) has become a crucial step in early stages of drug discovery. Consequently, developing computational approaches capable of identifying potential DTIs with minimum error rate are increasingly being pursued.
Maha Thafar +6 more
openaire +4 more sources
Personalized medicine : the impact on chemistry [PDF]
, 2010 An effective strategy for personalized medicine requires a major conceptual change in the development and application of therapeutics. In this article, we argue that further advances in this field should be made with reference to another conceptual shift,
Marsh, Andrew +3 more
core +1 more source
Journal of Cheminformatics, 2022 Motivation Drug-target binding affinity (DTA) reflects the strength of the drug-target interaction; therefore, predicting the DTA can considerably benefit drug discovery by narrowing the search space and pruning drug-target (DT) pairs with low binding ...
Junjie Wang +4 more
doaj +1 more source
QSAR studies on Withanolide analogs for anticancer activity [PDF]
, 2011 Withanolides are a group of pharmacologically active compounds present in most prodigal amounts in roots and leaves of Withania somnifera (Indian ginseng), one of the most important medicinal plants of Indian systems of medicine.
Dharmendra Kumar Yadav +2 more
core +2 more sources