Results 41 to 50 of about 522,643 (238)
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
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
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
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
Cell wall target fragment discovery using a low‐cost, minimal fragment library
FEBS Letters, EarlyView.LoCoFrag100 is a fragment library made up of 100 different compounds. Similarity between the fragments is minimized and 10 different fragments are mixed into a single cocktail, which is soaked to protein crystals. These crystals are analysed by X‐ray crystallography, revealing the binding modes of the bound fragment ligands.
Kaizhou Yan +5 more
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 +6 more
doaj +1 more source
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 +4 more
doaj +1 more source