I enjoy making things. Here are a selection of projects that I have worked on over the years.
The overall purpose is the automation of the drug design process, which is currently performed with substantial human effort throughout the different phases of the process: preparation of input parameters, management of data sets with billions of molecules, interaction with HPC queue management systems to handle jobs, and optimization of scoring function parameters and thresholds.
LiGen (Ligand Generator) is a powerful in silico simulator that runs on High Performance Computing (HPC) architectures. The binding of 16.5 billion molecules can be virtually tested on a target protein — including many conformations of the same protein — in just one hour. These virtual simulations increase the quality of expected delivery, reduce time and ensure transactional clinical success.