Simcenter Culgi for the pharmaceutical industry fact sheet

This four-page fact sheet explains how Simcenter CULGI, a computational chemistry tool, supports drug candidate evaluation and formulation design in pharmaceutical research. It focuses on multiscale, largely coarse-grained simulation that can reduce the number of wet-lab experiments needed during preclinical work.

What the document covers

• A coarse-grained workflow for fast screening of protein formulations, with automated protein fragmentation and parameterisation
• Predicting aggregation, stability and viscosity of biologics such as monoclonal antibodies and oligonucleotides under realistic pH, buffer, salt and excipient conditions
• Studying drug binding to hERG potassium channels using the automated fragmentation and parametrisation (AFP) protocol with DPD and COSMO-RS
• Lipid membrane models for predicting permeation, as a complement to or replacement for PAMPA experiments
• Polymorph stability of drug crystals in formulation, using coarse-grained nanocrystals soaked in formulation solution
• Structuring scientific data as AI-ready knowledge within a digital thread for lead optimisation

Who it is for

Computational chemists, formulation scientists and preclinical R&D teams in pharmaceutical and biotech companies working on drug candidates and biologics.