High-throughput Binding Affinity Calculations at Extreme Scales [PDF]
, 2018 Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or evolutionarily ...
Balasubramanian, Vivek +7 more
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Target identification strategies in plant chemical biology [PDF]
, 2014 The current needs to understand gene function in plant biology increasingly require more dynamic and conditional approaches opposed to classic genetic strategies.
Dejonghe, Wim, Russinova, Eugenia
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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
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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
DGDTA: dynamic graph attention network for predicting drug–target binding affinity
BMC Bioinformatics, 2023 Background Obtaining accurate drug–target binding affinity (DTA) information is significant for drug discovery and drug repositioning. Although some methods have been proposed for predicting DTA, the features of proteins and drugs still need to be ...
Haixia Zhai +5 more
doaj +1 more source
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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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