The facility offers advanced in silico methodologies for drug discovery, based on the integration of static and dynamic molecular docking approaches. The platform combines structure-based analysis with molecular dynamics simulations to investigate both stable and transient conformational states of target proteins, including canonical binding pockets as well as protein–protein interaction regions.
By explicitly accounting for protein flexibility and conformational variability, this approach enables the identification of druggable sites that may not be detectable through conventional static docking strategies.
High-throughput computational screening is employed to analyze large libraries of small molecules, supporting the systematic prioritization of candidate compounds and target sites
The methodology is particularly suitable for the study of complex or highly dynamic biological targets and provides a robust computational framework to support early-stage drug discovery and lead identification.
The service contributes to the development of innovative therapeutic strategies by expanding the range of actionable molecular targets and improving the reliability of structure-based design workflows.