Results 51 to 60 of about 401,503 (258)

Naphthoquinone derivatives exert their antitrypanosomal activity via a multi-target mechanism [PDF]

, 2013
Recently, we reported on a new class of naphthoquinone derivatives showing a promising anti-trypanosomatid profile in cell-based experiments. The lead of this series (B6, 2-phenoxy-1,4-naphthoquinone) showed an ED(50) of 80 nM against Trypanosoma brucei ...
Mazet Muriel, Muriel Mazet, Scapozza, L., Brun Reto, Bakker, Barbara M.; id_orcid, Leonardo Scapozza (102177), Leonardo Scapozza, Bergamini Christian, Remo Perozzo, Federica Prati, Bakker Barbara M., Bergamini, C., Barbara M. Bakker, Haanstra, J.R.; id_orcid, Cavalli Andrea, Capranico, G., Bakker, B.M., Jurgen R Haanstra, Mazet, M., Bakker, Barbara M., Haanstra, J.R., Capranico, Giovanni, Pieretti, S., Giovanni Capranico (102150), Haanstra, Jurgen R., Lenaz Giorgio, Bakker, Barbara M, Romana Fato (102127), Jurgen R. Haanstra, Michels, Paulus, Jurgen R. Haanstra (102071), Andrea Cavalli, Perozzo, Remo, Bergamini, Christian, Bolognesi, M.L., Pieretti, Simone, Reto Brun, Reto Brun (41511), Brun, R., Bolognesi Maria Laura, Fato, Romana, Perozzo, R., Simone Pieretti, Andrea Cavalli (102196), Giovanni Capranico, Michels, Paul A. M., Lenaz, G., Christian Bergamini (102106), Paul A. M. Michels, Scapozza Leonardo, Remo Perozzo (102094), Haanstra, Jurgen R, Muriel Mazet (102083), Giorgio Lenaz, Giorgio Lenaz (102138), Fato, R., Prati, Federica, Maria Laura Bolognesi, Barbara M. Bakker (102159), Cavalli, Andrea, Paul A M Michels, Pieretti Simone, Barbara M Bakker, Lenaz, Giorgio, Perozzo Remo, Prati, F., Michels Paul A. M., Haanstra Jurgen R., Christian Bergamini, Fato Romana, Michels, P.A.M., Paul A. M. Michels (102168), Romana Fato, Brun, Reto, Bolognesi, Maria Laura, Cavalli, A., Mazet, Muriel, Scapozza, Leonardo, Simone Pieretti (102060), Prati Federica, Maria Laura Bolognesi (102185), Capranico Giovanni, Federica Prati (102117)   +82 more
core   +1 more source

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, Dinesh Babu, Richard Fahlman, Arno G. Siraki, Khaled Barakat   +4 more
doaj   +1 more source

A Multibranch Neural Network for Drug-Target Affinity Prediction Using Similarity Information [PDF]

ACS Omega
Jing Chen, Xiaolin Yang, Haoyu Wu
doaj   +2 more sources

AffinityVAE: A multi-objective model for protein-ligand affinity prediction and drug design

, 2023
In the prediction of protein-ligand affinity, the traditional methods require a large amount of computing resources, and have certain limitations in predicting and simulating the structural changes.
Yu, X, Han, K, Wang, M, Li, W, Luo, Y, Wang, C, Jin, Q   +6 more
core   +1 more source

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, Zhen-Yu Hong, Insuk Sohn, Changha Hwang   +3 more
doaj   +1 more source

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, Hongli Hou, Junwei Luo, Xiaoyan Liu, Zhengjiang Wu, Junfeng Wang   +5 more
doaj   +1 more source

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, Roberta Esposito, Carmen Festa, Raffaele Riccio, Agostino Casapullo, Maria Chiara Monti   +5 more
doaj   +1 more source

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

Drug-Target Residence Time Affects in Vivo Target Occupancy through Multiple Pathways

, 2019
The drug discovery and development process is greatly hampered by difficulties in translating in vitro potency to in vivo efficacy. Recent studies suggest that the long-neglected drug-target residence time parameter complements classical drug affinity ...
Bruce D. Hammock (65754), Kin Sing Stephen Lee (7339106), Connie J. Ng (7339109), Christophe Morisseau (362750), Karen M. Wagner (495920), Sean D. Kodani (5895083), Debin Wan (1996066), Jun Niu (323242), Jun Yang (2084), Hua Dong (241097)   +9 more
core   +1 more source

Target engagement of ginsenosides in mild cognitive impairment using mass spectrometry-based drug affinity responsive target stability

Journal of Ginseng Research, 2022
Background: Mild cognitive impairment (MCI) is a transitional condition between normality and dementia. Ginseng is known to have effects on attenuating cognitive deficits in neurogenerative diseases.
Zhu Zhu, Ruimei Li, Wei Qin, Hantao Zhang, Yao Cheng, Feiyan Chen, Cuihua Chen, Lin Chen, Yunan Zhao   +8 more
doaj   +1 more source