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: