A Multibranch Neural Network for Drug-Target Affinity Prediction Using Similarity Information [PDF]
ACS OmegaJing Chen, Xiaolin Yang, Haoyu Wu
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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
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PLoS Computational Biology, 2023 Drug-target binding affinity prediction plays a key role in the early stage of drug discovery. Numerous experimental and data-driven approaches have been developed for predicting drug-target binding affinity.
Mahmood Kalemati +2 more
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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
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BMC Bioinformatics, 2021 Background The study of drug–target interactions (DTIs) affinity plays an important role in safety assessment and pharmacology. Currently, quantitative structure–activity relationship (QSAR) and molecular docking (MD) are most common methods in research ...
Xian-rui Wang +4 more
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Current Issues in Molecular Biology, 2022 Drug-target interactions provide insight into the drug-side effects and drug repositioning. However, wet-lab biochemical experiments are time-consuming and labor-intensive, and are insufficient to meet the pressing demand for drug research and ...
Lei Deng +4 more
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Target identification of small molecules: an overview of the current applications in drug discovery
BMC Biotechnology, 2023 Target identification is an essential part of the drug discovery and development process, and its efficacy plays a crucial role in the success of any given therapy.
Yasser Tabana +4 more
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Predicting kinase inhibitor resistance: Physics-based and data-driven approaches. [PDF]
, 2019 Resistance to small molecule drugs often emerges in cancer cells, viruses, and bacteria as a result of the evolutionary pressure exerted by the therapy.
Aldeghi, M., de Groot, B., Gapsys, V.
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Binding mode analyses of NAP derivatives as mu opioid receptor selective ligands through docking studies and molecular dynamics simulation [PDF]
, 2017 Mu opioid receptor selective antagonists are highly desirable because of their utility as pharmacological probes for receptor characterization and functional studies.
Wang, Huiqun +2 more
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Prediction of drug–target binding affinity using similarity-based convolutional neural network
Scientific Reports, 2021 Identifying novel drug–target interactions (DTIs) plays an important role in drug discovery. Most of the computational methods developed for predicting DTIs use binary classification, whose goal is to determine whether or not a drug–target (DT) pair ...
Jooyong Shim +3 more
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