Chemical Biology Core FacilityComputational Chemistry

Typical project workflow at the Core Facility.

The projects at the chemical biology core facility are fully integrated with computational chemistry and informatics activities such as molecular modeling and structure-activity relationship analysis (1,2). These computational services are available either as a part of a full screening project (HTS) or as stand-alone projects.

Access to state-of-the-art computational chemistry software guides data analysis, compound selection and design to meet individual project needs. This is complemented with our excellent hardware resources such as access to EMBL’s high-performance Linux cluster and stereoscopic equipment at the core facility.

We describe our computational chemistry services in the following sections:

In Silico Screening
Chemoinformatics and Molecular Modelling