Hot spots in protein–protein interfaces: Towards drug discovery
Identification of drug-like small molecules that alter protein–protein interactions might be a
key step in drug discovery. However, it is very challenging to find such molecules that target …
key step in drug discovery. However, it is very challenging to find such molecules that target …
In silico Approaches for the Design and Optimization of Interfering Peptides Against Protein–Protein Interactions
Large contact surfaces of protein–protein interactions (PPIs) remain to be an ongoing issue
in the discovery and design of small molecule modulators. Peptides are intrinsically capable …
in the discovery and design of small molecule modulators. Peptides are intrinsically capable …
BeAtMuSiC: prediction of changes in protein–protein binding affinity on mutations
The ability of proteins to establish highly selective interactions with a variety of (macro)
molecular partners is a crucial prerequisite to the realization of their biological functions. The …
molecular partners is a crucial prerequisite to the realization of their biological functions. The …
AB‐bind: antibody binding mutational database for computational affinity predictions
S Sirin, JR Apgar, EM Bennett, AE Keating - Protein Science, 2016 - Wiley Online Library
Antibodies (Abs) are a crucial component of the immune system and are often used as
diagnostic and therapeutic agents. The need for high‐affinity and high‐specificity antibodies …
diagnostic and therapeutic agents. The need for high‐affinity and high‐specificity antibodies …
KFC2: a knowledge‐based hot spot prediction method based on interface solvation, atomic density, and plasticity features
X Zhu, JC Mitchell - Proteins: Structure, Function, and …, 2011 - Wiley Online Library
Hot spots constitute a small fraction of protein–protein interface residues, yet they account
for a large fraction of the binding affinity. Based on our previous method (KFC), we present …
for a large fraction of the binding affinity. Based on our previous method (KFC), we present …
HotPoint: hot spot prediction server for protein interfaces
The energy distribution along the protein–protein interface is not homogenous; certain
residues contribute more to the binding free energy, called 'hot spots'. Here, we present a …
residues contribute more to the binding free energy, called 'hot spots'. Here, we present a …
Evolution of in silico strategies for protein-protein interaction drug discovery
SJY Macalino, S Basith, NAB Clavio, H Chang, S Kang… - Molecules, 2018 - mdpi.com
The advent of advanced molecular modeling software, big data analytics, and high-speed
processing units has led to the exponential evolution of modern drug discovery and better …
processing units has led to the exponential evolution of modern drug discovery and better …
[HTML][HTML] Hot spot-based design of small-molecule inhibitors for protein–protein interactions
Protein–protein interactions (PPIs) are important targets for the development of chemical
probes and therapeutic agents. From the initial discovery of the existence of hot spots at PPI …
probes and therapeutic agents. From the initial discovery of the existence of hot spots at PPI …
APIS: accurate prediction of hot spots in protein interfaces by combining protrusion index with solvent accessibility
Background It is well known that most of the binding free energy of protein interaction is
contributed by a few key hot spot residues. These residues are crucial for understanding the …
contributed by a few key hot spot residues. These residues are crucial for understanding the …
Structure-guided development of YEATS domain inhibitors by targeting π-π-π stacking
Chemical probes of epigenetic 'readers' of histone post-translational modifications (PTMs)
have become powerful tools for mechanistic and functional studies of their target proteins in …
have become powerful tools for mechanistic and functional studies of their target proteins in …