ChemBoost: A chemical language based approach for protein-ligand binding affinity prediction
, 2020 Identification of high affinity drug-target interactions is a major research question in drug discovery. Proteins are generally represented by their structures or sequences.
Ozkirimli, Elif +3 more
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Enhanced information cross-attention fusion for drug–target binding affinity prediction [PDF]
PeerJ Computer ScienceBackground The rapid development of artificial intelligence has permeated many fields, with its application in drug discovery becoming increasingly mature.
Ailu Fei +5 more
doaj +2 more sources
Structure based de novo design of IspD inhibitors as anti-tubercular agents [PDF]
, 2012 Tuberculosis is one of the leading contagious diseases, caused by Mycobacterium tuberculosis. Despite improvements in anti-tubercular agents, it remains one of the most prevalent infectious diseases worldwide, responsible for a total of 1.6 million ...
Abhay T. Sangamwar +4 more
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Scientific Reports, 2022 Drug-target interaction (DTI) prediction plays a crucial role in drug repositioning and virtual drug screening. Most DTI prediction methods cast the problem as a binary classification task to predict if interactions exist or as a regression task to ...
Maha A. Thafar +5 more
doaj +1 more source
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
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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
Discovering the Biological Target of 5-epi-Sinuleptolide Using a Combination of Proteomic Approaches
Marine Drugs, 2017 Sinuleptolide and its congeners are diterpenes with a norcembranoid skeleton isolated from the soft coral genus Sinularia. These marine metabolites are endowed with relevant biological activities, mainly associated with cancer development.
Elva Morretta +5 more
doaj +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
The efficiency of multi-target drugs: the network approach might help drug design
, 2005 Despite considerable progress in genome- and proteome-based high-throughput screening methods and rational drug design, the number of successful single target drugs did not increase appreciably during the past decade.
Agoston, Vilmos +2 more
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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
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