Results 71 to 80 of about 141,734 (283)

Drug target binding affinity prediction considering the interaction of molecule atom and protein subsequences

, 2021
The identification of drug target interactions is an important task in drug discovery. To model the interaction of drug and protein, most of the computational methods of drug target affinity prediction have been proposed the global interaction between ...
Haelee Bae
core  

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

DeepMHADTA: Prediction of Drug-Target Binding Affinity Using Multi-Head Self-Attention and Convolutional Neural Network

, 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 ...
Yunyun Zeng, Deng, Lei, Lei Deng, Liu, Xuejun, Xuejun Liu, Liu, Hui, Hui Liu, Zeng, Yunyun, Zixuan Liu, Liu, Zixuan   +9 more
core   +1 more source

UiO‐66 metal–organic frameworks in biomedicine: From structural tunability to bioimaging, photodiagnostics, and photodynamic cancer therapy

FEBS Open Bio, EarlyView.
UiO‐66(Zr) metal–organic frameworks are chemically stable, biocompatible, and highly tunable nanomaterials. Their modular structure enables controlled drug delivery, multimodal bioimaging, and light‐activated photodynamic therapy, supporting integrated diagnostic and therapeutic (theranostic) applications in cancer and biomedical research.
Veronika Huntošová, Grigorii Rakhalskii, Miroslav Almáši   +2 more
wiley   +1 more source

Mutant NPM1 in Acute Myeloid Leukemia Initiation and Maintenance

Aging and Cancer, EarlyView.
NPM1 mutations drive acute myeloid leukemia by acting as neomorphic transcriptional regulators that cooperate with Menin–MLL and XPO1 to sustain HOX/MEIS1 expression and block differentiation. Targeting these mutant‐specific transcriptional dependencies provides a rational therapeutic strategy for NPM1‐mutated AML.
Yanan Jiang, Zhong Fan, Runmeng Liu, Xiaotian Zhang   +3 more
wiley   +1 more source

Drug-target binding affinity prediction using message passing neural network and self supervised learning

BMC Genomics, 2023
Background Drug-target binding affinity (DTA) prediction is important for the rapid development of drug discovery. Compared to traditional methods, deep learning methods provide a new way for DTA prediction to achieve good performance without much ...
Leiming Xia, Lei Xu, Shourun Pan, Dongjiang Niu, Beiyi Zhang, Zhen Li   +5 more
doaj   +1 more source

Prediction of human drug clearance and anticipation of clinical drug-drug interaction potential from in vitro drug transport studies [PDF]

, 2014
A major concern in drug development is the characterization of new molecular entities (NMEs) with respect to their safety and efficacy. Both factors are determined by the drug’s exposure within the body which itself is affected by drug clearance ...
Kunze, Annett
core   +1 more source

Baseline Regional Cholinergic Denervation Predicts Cognitive Trajectories in Moderate Parkinson Disease

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Cognitive decline is a disabling and variable feature of Parkinson disease (PD). While cholinergic system degeneration is linked to cognitive impairments in PD, most prior research reported cross‐sectional associations. We aimed to fill this gap by investigating whether baseline regional cerebral vesicular acetylcholine transporter ...
Taylor Brown, Giulia Carli, Prabesh Kanel, Stiven Roytman, Jaimie Barr, Nicolaas I. Bohnen, Roger L. Albin   +6 more
wiley   +1 more source

Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor

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, Ting-ting Cao, Cong Min Jia, Xue-mei Tian, Yun Wang   +4 more
doaj   +1 more source

Efficacy of Inebilizumab in N‐MOmentum Trial Participants With or Without Prior Immunosuppressants

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT This post hoc analysis examined the impact of prior immunosuppressants on the long‐term efficacy and safety of inebilizumab, a cluster of differentiation 19+ B‐cell–depleting monoclonal antibody, in participants with aquaporin‐4–seropositive neuromyelitis optica spectrum disorder from the N‐MOmentum trial (NTC02200770).
Bruce A. C. Cree, Beatrice Suero, Sarah Walsh, Romain Marignier, John W. Lindsey, Ho Jin Kim, Dewei She, Daniel Cimbora, Dustin Cavida, Friedemann Paul   +9 more
wiley   +1 more source