The prediction of binding affinities between target proteins and small molecule drugs is
essential for speeding up the drug research and design process. To attain precise and …

Cryptic sites can expand the space of druggable proteins, but the potential usefulness of
such sites needs to be investigated before any major effort. Given that the binding pockets …

Papain-like protease (PLpro) from severe acute respiratory syndrome Coronavirus 2 (SARS-
CoV-2) is a prime target for the development of antivirals for Coronavirus disease 2019 …

Drug discovery using small molecule inhibitors is reaching a stalemate due to low selectivity,
adverse off-target effects and inevitable failures in clinical trials. Conventional chemical …

The intrinsically disordered region (IDR) of Bim binds to the flexible cryptic site of Bcl-xL, a
pro-survival protein involved in cancer progression that plays an important role in initiating …

We have performed multicanonical molecular dynamics (McMD) based dynamic docking
simulations to study and compare the binding mechanism between two medium-sized …

Transcription factors (TFs) are one of the most promising but underutilized classes of drug
targets. The high degree of intrinsic disorder in both the structure and the interactions …

Protein–protein interactions (PPIs) are regarded as important, but undruggable targets.
Intrinsically disordered p53 transactivation domain (p53TAD) mediates PPI with mouse …

Predicting Protein-ligand binding affinities using Deep Learning can significantly shorten the
drug development cycle. Recently, Graph neural network models have been developed, and …

NMR spectroscopy techniques can provide important information about protein‐ligand
interactions. Here we tested an NMR approach which relies on the measurement of …