- Saturday February 29th, 2020, 15:00 – 18:00
Drug discovery is a time consuming and expensive process. Many are being synthesized (>>10.000) in the attempt to identify structurally novel compounds with activity against validated target proteins. A significant amount of these compounds fail due to lack of affinity and activity, lack of selectivity, unfavourable pharmacokinetic properties and toxicity problems. One desires to rationally design or select the compounds for synthesis so that the fail-rate would diminish. Molecular modelling techniques have the potential to steer the synthesis efforts to obtain higher quality leads with less synthetic efforts.
This course will discuss the theoretical background and correct application of virtual screening methods from “ligand preparation” to “selection of compounds for synthesis” in the drug discovery process and includes:
- target structure validation
- set-up and validation of a hierarchical virtual screening procedure
- advanced analysis techniques of the virtual screening results to select candidates for synthesis (fingerprint analysis, rescoring, molecular dynamics simulations)
- preparation of virtual and combinatorial libraries
- de novo ligand design procedures
Course language: The course will be in English.
Who should attend: Research staff, academic staff and students who would like to use molecular modelling techniques in their research projects aiming at the identification of novel lead compounds.
Atilla Akdemir, PhD