Virtual Screening (VS) is designed to prospectively help identifying potential hits, ie,
compounds capable of interacting with a given target and potentially modulate its activity, out of …

Virtual screening methods are commonly used nowadays in drug discovery processes.
However, to ensure their reliability, they have to be carefully evaluated. The evaluation of these …

Inflammation is a complex phenomenon necessary in human defense mechanisms but also
involved in the development of some human diseases. The discovery of cyclooxygenase-2 (…

Le criblage virtuel est largement employé pour la recherche de nouveaux médicaments. La
sélection de structures pour les méthodes de criblage virtuel basées sur la structure reste …

We provide an unsupervised adaptive sampling strategy capable of producing μs-timescale
molecular dynamics (MD) simulations of large biosystems using many-body polarizable …

Clear cell Renal Cell (RCC) and Head and Neck Squamous Cell Carcinomas (HNSCC) are
characterized by a pro-angiogenic/pro-inflammatory context. Despite conventional or …

Nuclear receptors (NRs) constitute an important class of drug targets. We created the most
exhaustive NR-focused benchmarking database to date, the NRLiSt BDB (NRs ligands and …

Background Different types of in silico approaches can be used to predict the phenotypic
consequence of missense variants. Such algorithms are often categorized as sequence based …

Semaphorins are a large family of secreted and membrane-associated proteins necessary
for wiring of the brain. Semaphorin 5A (SEMA5A) acts as a bifunctional guidance cue, …

Cytochrome P450 2C9 (CYP2C9) is a major drug-metabolizing enzyme that represents 20%
of the hepatic CYPs and is responsible for the metabolism of 15% of drugs. A general …