CADD Research Scientist
1 year contract with option to extend a minimum 1 year
Computer-aided Drug Discovery Scientist – Pipeline development.
Please ask the candidates the following qualifying questions;
1. Do you have experience of writing object oriented python code?
2. Do you have experience of molecular dynamics simulation and/or virtual screening studies?
Targeting protein-protein interfaces (PPI) with small molecules is a very promising approach in drug discovery, but is still considered extremely challenging. A fundamental difficulty with this approach is generating sufficient high quality initial hit compounds.
We have developed an in-silico hit-ID pipeline based on molecular dynamics and advanced virtual screening with an ability to predict small molecules which bind to target proteins and modulate function. The scope of this project is to contribute to the further development of the in-silico hit-ID pipeline with automation and new features. The majority of time will be focused on the application of the in-silico hit-ID pipeline in early stage small molecule projects.
The candidate will regularly present on the progress of the project at internal meetings and will be encouraged to present the data at international conferences.
The candidate will be embedded in the chemistry department and will be expected to engage in normal and departmental activities and trainings.
Minimum requirements: -
A PhD in computational modelling or a related field is required with a solid publications track record.
Experience in programming and scripting languages such as C++ and Python.
Some knowledge of advanced molecular simulations approaches (examples of these packages are AMBER, GROMACS, ACEMD, NAMD, SIRE, Plumed, Desmond) and examples of applications to projects of significance to protein-ligand binding.
Experience of developing cheminformatics protocols or applications using KNIME or coding toolkits like RDkit, CDK or OpenEye.
Some basic experience of structure based small molecule design.