Zobrazeno 1 - 10
of 447
pro vyhledávání: '"Structure-based drug discovery"'
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 23, Iss , Pp 1311-1319 (2024)
Somatostatin receptors (SSTRs) are widely distributed throughout the human body and play crucial roles in various physiological processes. They are recognized as key targets for both radiotherapy and radiodiagnosis due to their overexpression in seve
Externí odkaz:
https://doaj.org/article/bf4cb9a65b0b41a1a3ea388b258a515a
Autor:
Fisayo Olotu, Mariscal Brice Tchatat Tali, Curtis Chepsiror, Olivier Sheik Amamuddy, Fabrice Fekam Boyom, Özlem Tastan Bishop
Publikováno v:
International Journal for Parasitology: Drugs and Drug Resistance, Vol 25, Iss , Pp 100548- (2024)
Plasmodium falciparum aminoacyl tRNA synthetases (PfaaRSs) are potent antimalarial targets essential for proteome fidelity and overall parasite survival in every stage of the parasite's life cycle. So far, some of these proteins have been singly targ
Externí odkaz:
https://doaj.org/article/36318cdfe07145e19f0578352fcff585
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-15 (2024)
Abstract The launch of AlphaFold series has brought deep-learning techniques into the molecular structural science. As another crucial problem, structure-based prediction of protein-ligand binding affinity urgently calls for advanced computational te
Externí odkaz:
https://doaj.org/article/9fc62943238b4e8ab19ee2bf67af39de
Autor:
Rupesh Agarwal, Pawat Pattarawat, Michael R. Duff, Hwa-Chain Robert Wang, Jerome Baudry, Jeremy C. Smith
Publikováno v:
Pharmaceuticals, Vol 17, Iss 7, p 867 (2024)
Histone deacetylases (HDACs) are important cancer drug targets. Existing FDA-approved drugs target the catalytic pocket of HDACs, which is conserved across subfamilies (classes) of HDAC. However, engineering specificity is an important goal. Herein,
Externí odkaz:
https://doaj.org/article/8c72edc793fc47ea81c5a0326e30330a
Autor:
Glen E. Kellogg, Yana Cen, Malgorzata Dukat, Keith C. Ellis, Youzhong Guo, Jiong Li, Aaron E. May, Martin K. Safo, Shijun Zhang, Yan Zhang, Umesh R. Desai
Publikováno v:
SLAS Discovery, Vol 28, Iss 6, Pp 255-269 (2023)
The Department of Medicinal Chemistry, together with the Institute for Structural Biology, Drug Discovery and Development, at Virginia Commonwealth University (VCU) has evolved, organically with quite a bit of bootstrapping, into a unique drug discov
Externí odkaz:
https://doaj.org/article/96b02476711041fea6a676aac62c3785
Autor:
Norberto Sánchez-Cruz
Publikováno v:
Artificial Intelligence in the Life Sciences, Vol 3, Iss , Pp 100062- (2023)
One of the main computational tools for structure-based drug discovery is molecular docking. Due to the natural representation of molecules as graphs (a set of nodes/atoms connected through edges/bonds), Deep Graph Learning has been successfully appl
Externí odkaz:
https://doaj.org/article/820c760d8e9d4227a7e0f08d090fee62
Autor:
Fisayo Olotu, Encarnacion Medina-Carmona, Angela Serrano-Sanchez, Felipe Ossa, Abdelaziz El-Hamdaoui, Özlem Tastan Bishop, Jose L. Ortega-Roldan, Vahitha B. Abdul-Salam
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 21, Iss , Pp 688-701 (2023)
The use of computer-aided methods have continued to propel accelerated drug discovery across various disease models, interestingly allowing the specific inhibition of pathogenic targets. Chloride Intracellular Channel Protein 4 (CLIC4) is a novel cla
Externí odkaz:
https://doaj.org/article/6eee98be897b4998ba4e965cd2a5c06a
Autor:
Sohee Kwon, Chaok Seok
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 21, Iss , Pp 1-10 (2023)
Structure prediction of protein–ligand complexes, called protein–ligand docking, is a critical computational technique that can be used to understand the underlying principle behind the protein functions at the atomic level and to design new mole
Externí odkaz:
https://doaj.org/article/3d8f5bd0e38d4635aebedf6fef116a26
Publikováno v:
Frontiers in Molecular Biosciences, Vol 10 (2023)
X-ray crystallography and structure-based drug discovery have played a major role in the discovery of antisickling agents that target hemoglobin (Hb) for the treatment of sickle cell disease (SCD). Sickle cell disease, the most common inherited hemat
Externí odkaz:
https://doaj.org/article/9b133319dd9d49d38bcad622305db4b7
Autor:
Debanu Das, Matthew A. J. Duncton, Taxiarchis M. Georgiadis, Patricia Pellicena, Jennifer Clark, Robert W. Sobol, Millie M. Georgiadis, John King-Underwood, David V. Jobes, Caleb Chang, Yang Gao, Ashley M. Deacon, David M. Wilson
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 23, p 16637 (2023)
The ability to quickly discover reliable hits from screening and rapidly convert them into lead compounds, which can be verified in functional assays, is central to drug discovery. The expedited validation of novel targets and the identification of m
Externí odkaz:
https://doaj.org/article/714dd19a534f4a5790f6074294d7ca26