Results 31 to 40 of about 517,836 (269)

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.
core   +1 more source

The targeted delivery of multicomponent cargos to cancer cells by nanoporous particle-supported lipid bilayers. [PDF]

, 2011
Encapsulation of drugs within nanocarriers that selectively target malignant cells promises to mitigate side effects of conventional chemotherapy and to enable delivery of the unique drug combinations needed for personalized medicine.
Ashley, Carlee E, Brinker, C Jeffrey, Brown, Page A, Carnes, Eric C, Carroll, Nick J, Carter, Mark B, Chackerian, Bryce, Dunphy, Darren R, Durfee, Paul N, Evans, Deborah G, Hanna, Tracey N, Jiang, Xingmao, Liu, Juewen, Padilla, David, Parikh, Atul N, Peabody, David S, Petsev, Dimiter N, Phillips, Brandy, Phillips, Genevieve K, Wharton, Walker, Willman, Cheryl L   +20 more
core   +5 more sources

ELECTRA-DTA: a new compound-protein binding affinity prediction model based on the contextualized sequence encoding

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, NaiFeng Wen, Chunyu Wang, Lingling Zhao, Liang Cheng   +4 more
doaj   +1 more source

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., Kukol, A., Patel, H., Patel, H.   +3 more
core   +3 more sources

Identification of Plant-Derived Bioactive Compounds Using Affinity Mass Spectrometry and Molecular Networking

Metabolites, 2022
Affinity selection-mass spectrometry (AS-MS) is a label-free binding assay system that uses UHPLC-MS size-based separation methods to separate target-compound complexes from unbound compounds, identify bound compounds, classify compound binding sites ...
Thabo Ramatapa, Anathi Msobo, Pfano W. Maphari, Efficient N. Ncube, Noluyolo Nogemane, Msizi I. Mhlongo   +5 more
doaj   +1 more source

DTITR: End-to-end drug–target binding affinity prediction with transformers

Computers in Biology and Medicine, 2022
The accurate identification of Drug-Target Interactions (DTIs) remains a critical turning point in drug discovery and understanding of the binding process. Despite recent advances in computational solutions to overcome the challenges of in vitro and in vivo experiments, most of the proposed in silico-based methods still focus on binary classification ...
Nelson R.C. Monteiro, José L. Oliveira, Joel P. Arrais   +2 more
openaire   +2 more sources

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation [PDF]

, 2017
Optimization of ligand binding affinity to the target protein of interest is a primary objective in small-molecule drug discovery. Until now, the prediction of binding affinities by computational methods has not been widely applied in the drug discovery ...
Bagal, SK, Bhati, AP, Coveney, PV, Omoto, K, Shanmugasundaram, V, Skerratt, S, Wan, S   +6 more
core   +1 more source

Binding profile of protein–ligand inhibitor complex and structure based design of new potent compounds via computer-aided virtual screening

Journal of Clinical Tuberculosis and Other Mycobacterial Diseases, 2021
Background: Mycobacterium tuberculosis protein target (DNA gyrase) is a type II topoisomerase target present in all bacteria. The enzyme comprises of two subunits A and B.
Gideon Adamu Shallangwa, Shola Elijah Adeniji   +1 more
doaj   +1 more source

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, Zaidi, Saheem A., Zhang, Yan   +2 more
core   +2 more sources

Relating the shape of protein binding sites to binding affinity profiles: is there an association? [PDF]

, 2010
Background Various pattern-based methods exist that use in vitro or in silico affinity profiles for classification and functional examination of proteins.
Zoltán Simon, Margit Vigh-Smeller, Ágnes Peragovics, Gábor Csukly, Gergely Zahoránszky-Kőhalmi, Anna Á Rauscher, Balázs Jelinek, Péter Hári, István Bitter, András Málnási-Csizmadia, Pál Czobor   +10 more
core   +2 more sources