Mitochondrial permeability transition (mPT) is a phenomenon that abruptly causes the flux of
low molecular weight solutes (molecular weight up to 1,500) across the generally …

The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Deep generative models are attracting much attention in the field of de novo molecule
design. Compared to traditional methods, deep generative models can be trained in a fully …

Loss of protein function is a driving force of ageing. We have identified peptidyl-prolyl
isomerase A (PPIA or cyclophilin A) as a dominant chaperone in haematopoietic stem and …

Cell death has an important role in many human diseases, and strategies aimed at
modulating the associated pathways have been successfully applied to treat various …

Several technology-based strategies have been developed to address the significance of
the two phases of drug discovery: hit identification and lead identification. Structure-based …

Chemoselective functionalizations of intrinsically less reactive C (sp3)–H bonds of alkyl
nitriles are of particular interest to the chemical community because these strategies provide …

Non‐small‐cell lung cancer (NSCLC), which has a high rate of metastatic spread and drug
resistance, is the most common subtype of lung cancer. Therefore, NSCLC patients have a …

Recently, deep generative models have been regarded as promising tools in fragment-
based drug design (FBDD). Despite the growing interest in these models, they still face …

We have developed a new version (2.0) of the de novo drug design program LigBuilder.
With LigBuilder 2.0, the synthesis accessibility of designed compounds can be analyzed …