A target repurposing approach identifies N-myristoyltransferase as a new candidate drug target in filarial nematodes [PDF]
, 2014 Myristoylation is a lipid modification involving the addition of a 14-carbon unsaturated fatty acid, myristic acid, to the N-terminal glycine of a subset of proteins, a modification that promotes their binding to cell membranes for varied biological ...
Villemaine Estelle +31 more
core +2 more sources
Local and global modes of drug action in biochemical networks [PDF]
, 2008 It becomes increasingly accepted that a shift is needed from the traditional target-based approach of drug development to an integrated perspective of drug action in biochemical systems. We here present an integrative analysis of the interactions between
Schwartz, Jean Marc; id_orcid +4 more
core +1 more source
Enhanced information cross-attention fusion for drug–target binding affinity prediction [PDF]
PeerJ Computer ScienceBackground The rapid development of artificial intelligence has permeated many fields, with its application in drug discovery becoming increasingly mature.
Ailu Fei +5 more
doaj +2 more sources
A Multibranch Neural Network for Drug-Target Affinity Prediction Using Similarity Information [PDF]
ACS OmegaJing Chen, Xiaolin Yang, Haoyu Wu
doaj +2 more sources
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 +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 +5 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) +9 more
core +1 more source
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 +6 more
core +1 more source
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 +4 more
doaj +1 more source
Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis
FEBS Letters, EarlyView.Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee +7 more
wiley +1 more source