ResDTA: Predicting Drug-Target Binding Affinity Using Residual Skip Connections
, 2023 40 pages, 10 figures, 2 tables.
Ghosh, Partho, Haque, Md. Aynal
openaire +2 more sources
Small molecule and peptide inhibitors of the pro-survival protein Mcl-1 [PDF]
, 2016 The ability of protein–protein interactions to regulate cellular processes in both beneficial and detrimental ways has made them obvious drug targets.
Beekman, Andrew, Howell, Lesley
core +1 more source
A brief review of protein–ligand interaction prediction
Computational and Structural Biotechnology Journal, 2022 The task of identifying protein–ligand interactions (PLIs) plays a prominent role in the field of drug discovery. However, it is infeasible to identify potential PLIs via costly and laborious in vitro experiments.
Lingling Zhao +5 more
doaj +1 more source
ChemBoost: A chemical language based approach for protein-ligand binding affinity prediction
, 2020 Identification of high affinity drug-target interactions is a major research question in drug discovery. Proteins are generally represented by their structures or sequences.
Ozkirimli, Elif +3 more
core +1 more source
Dipeptide Frequency of Word Frequency and Graph Convolutional Networks for DTA Prediction
Frontiers in Bioengineering and Biotechnology, 2020 Deep learning is an effective method to capture drug-target binding affinity, but low accuracy is still an obstacle to be overcome. Thus, we propose a novel predictor for drug-target binding affinity based on dipeptide frequency of word frequency ...
Xianfang Wang +6 more
doaj +1 more source
Characterization of HSP90 isoforms in transformed bovine leukocytes infected with Theileria annulata [PDF]
, 2016 HSP90 chaperones are essential regulators of cellular function, as they ensure the appropriate conformation of multiple key client proteins. Four HSP90 isoforms were identified in the protozoan parasite Theileria annulata.
Calder, Ewen D.D. +8 more
core +2 more sources
BMC BioinformaticsBackground Accurately identifying drug-target interaction (DTI), affinity (DTA), and binding sites (DTS) is crucial for drug screening, repositioning, and design, as well as for understanding the functions of target.
Xin Zeng +5 more
doaj +1 more source
Funnel metadynamics as accurate binding free-energy method [PDF]
, 2013 A detailed description of the events ruling ligand/protein interac- tion and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have de- veloped a metadynamics-based approach, named funnel
LIMONGELLI, VITTORIO +2 more
core +1 more source
Sequence determinants of RNA G‐quadruplex unfolding by Arg‐rich regions
FEBS Letters, EarlyView.We show that Arg‐rich peptides selectively unfold RNA G‐quadruplexes, but not RNA stem‐loops or DNA/RNA duplexes. This length‐dependent activity is inhibited by acidic residues and is conserved among SR and SR‐related proteins (SRSF1, SRSF3, SRSF9, U1‐70K, and U2AF1).
Naiduwadura Ivon Upekala De Silva +10 more
wiley +1 more source
Multivariate PLS Modeling of Apicomplexan FabD-Ligand Interaction Space for Mapping Target-Specific Chemical Space and Pharmacophore Fingerprints. [PDF]
PLoS ONE, 2015 Biomolecular recognition underlying drug-target interactions is determined by both binding affinity and specificity. Whilst, quantification of binding efficacy is possible, determining specificity remains a challenge, as it requires affinity data for ...
Ashalatha Sreshty Mamidi +2 more
doaj +1 more source