Results 41 to 50 of about 5,904,407 (224)

Development of novel ligands influencing neurotransmission in the central nervous system [PDF]

, 2007
The development of novel drugs targeting GPCRs is of particular interest since modulation of subfamilies of this receptor class highly influences neurotransmission in the central nervous system.
Sasse, Britta Caroline
core  

DCI-SiteDTA: drug-target affinity prediction based on binding sites detection and site-aware dual cross-interaction block

BMC Bioinformatics
Background Predicting the binding affinity between drugs and proteins is crucial for accelerating drug discovery. However, traditional research methods typically treat binding site detection and affinity prediction as two separate tasks, lacking ...
Jinyang Zhang, Xingyang Li, Bo Wei, Yuni Zeng   +3 more
doaj   +1 more source

Conserved binding mode but diverse interfaces of MreC‐PBP2 interactions

FEBS Letters, EarlyView.
The crystal structure of abMreC reveals a conserved two β‐barrel architecture and provides structural insights into its role within the bacterial elongasome. The abMreC–abPBP2 complex model identifies the molecular basis of MreC‐mediated PBP2 recognition, contributing to the regulation of peptidoglycan synthesis.
Hyunseok Jang, Hyo Been Jin, Chang Min Kim, So Yeon Lee, Hyun Ho Park   +4 more
wiley   +1 more source

DTA+VAE: Drug Target Affinity prediction with SELFIES String via variational autoencoder and Transformer6 protein model [PDF]

, 2023
A crucial step in drug discovery is identifying drug-target interactions. Over the years, there have been many computational methods to determine whether a drug and a target will interact or not.
Patel, Yakin
core   +1 more source

LEP-AD: language embedding of proteins and attention to drugs predicts drug-target interactions

Journal of Cheminformatics
Introduction Predicting drug–target interactions remains a significant challenge in drug development and lead optimization. Recent advances have leveraged machine learning algorithms to model drug–target interactions from molecular and sequence data ...
Reem Alsulami, Robert Lehmann, Anuj Daga, Sumeer A. Khan, Raik Grünberg, Ahmed Abogosh, David Gomez Cabrero, Stefan T. Arold, Robert Hoehndorf, Jesper Tegner, Narsis A. Kiani   +10 more
doaj   +1 more source

An epithelial GPR35 isoform supports tumor‐associated transcriptional and metabolic phenotypes

FEBS Letters, EarlyView.
GPR35 generates two functionally distinct isoforms with previously unresolved roles. GPR35‐short mediates immune‐cell chemotaxis, while GPR35‐long is enriched in colorectal cancer epithelium, where it supports increased metabolism, proliferation, and tumor‐associated transcriptional programs.
Jørgen D. Rønneberg, Martine Hjeltnes, Josephine Krieger, Joshua E. Elias, Maria Stensland, Kristian Holm, Xiaojun Jiang, Chuki Khangsar, Tuula A. Nyman, Arthur Kaser, Johannes R. Hov, Tom H. Karlsen, Nicole C. Kaneider, Frode L. Jahnsen, Georg Schneditz   +14 more
wiley   +1 more source

Structure‐forward targeting of claudins with synthetic binders

FEBS Letters, EarlyView.
Claudins form the paracellular barriers between epithelial and endothelial tissues at tight junctions and are targets for molecular binders with the goal of modulating barrier permeability. Claudin‐binding molecules are relevant in drug delivery or in altering claudin interactions with disease‐causing proteins.
Alex J. Vecchio
wiley   +1 more source

Target-Mediated Brain Tissue Binding for Small Molecule Inhibitors of Heat Shock Protein 90

Pharmaceutics, 2020
Drug distribution in the brain is generally associated with an affinity for fatty brain tissues and therefore known to be species- and concentration-independent.
Lassina Badolo, Kenneth Thirstrup, Søren Møller Nielsen, Ask Püschl, Thomas Jensen, Steve Watson, Christoffer Bundgaard   +6 more
doaj   +1 more source

CSConv2d: A 2-D Structural Convolution Neural Network with a Channel and Spatial Attention Mechanism for Protein-Ligand Binding Affinity Prediction

Biomolecules, 2021
The binding affinity of small molecules to receptor proteins is essential to drug discovery and drug repositioning. Chemical methods are often time-consuming and costly, and models for calculating the binding affinity are imperative.
Xun Wang, Dayan Liu, Jinfu Zhu, Alfonso Rodriguez-Paton, Tao Song   +4 more
doaj   +1 more source

Engineering peptides into antibodies—opportunities and strategies for therapeutic innovation

FEBS Letters, EarlyView.
Peptides and antibodies occupy complementary therapeutic niches. Peptides recognize difficult targets in a compact format, while antibodies add specificity, long half‐life, and effector functions. This review examines strategies that merge both modalities—peptide grafting into loops, terminal and Fc fusions, and bioconjugation—highlighting how ...
Jinling Wang, Ruslana Romaniuk, Hristo L. Svilenov   +2 more
wiley   +1 more source