VNARs: An Ancient and Unique Repertoire of Molecules That Deliver Small, Soluble, Stable and High Affinity Binders of Proteins [PDF]
, 2015 Peer reviewedPublisher ...
Clem +4 more
core +3 more sources
Discovery of high affinity inhibitors of Leishmania donovani N-myristoyltransferase [PDF]
, 2015 N-Myristoyltransferase (NMT) is a potential drug target in Leishmania parasites. Scaffold-hopping from published inhibitors yielded the serendipitous discovery of a chemotype selective for Leishmania donovani NMT; development led to high affinity ...
Barker, KV +9 more
core +1 more source
Selection Of A Novel Aptamer Against Vitronectin Using Capillary Electrophoresis And Next Generation Sequencing [PDF]
, 2016 Breast cancer (BC) results in ≃40,000 deaths each year in the United States and even among survivors treatment of the disease may have devastating consequences, including increased risk for heart disease and cognitive impairment resulting from the toxic ...
Boyacioglu, O. +8 more
core +3 more sources
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology. [PDF]
, 2015 BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents.
Baitaluk, Michael +5 more
core +1 more source
The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions [PDF]
, 2018 Accepted for publication in a future issue of Future Medicinal Chemistry.The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative ...
Blomberg N +6 more
core +2 more sources
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
Binding, thermodynamics, and selectivity of a non-peptide antagonist to the melanocortin-4 receptor [PDF]
, 2018 The melanocortin-4 receptor (MC4R) is a potential drug target for treatment of obesity, anxiety, depression, and sexual dysfunction. Crystal structures for MC4R are not yet available, which has hindered successful structure-based drug design.
Clark, Timothy +5 more
core +2 more sources
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
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
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