Descripció del projecte
The goal of this project are to further develop the computational drug discovery platform PlayMolecule. The aim is to improve existing functionalities, improve the user experience, contribute new functionalities to the backend and collaborate on new applications with the goal of simplifying and accelerating the drug discovery process.
PlayMolecule.org is a drug discovery platform used by thousands of scientists worldwide and pharmas and biotech companies. The platform is based on two main pillars, physical-based molecular simulations on GPUs and machine learning/AI, thus contributing to the company mission of accelerating the transition towards computerized drug discovery process. The platform was born in 2017 and serves as a repository of web applications for molecular modelling tools such as ProteinPrepare [Martínez-Rosell2017; doi:10.1021/acs.jcim.7b00190] and pioneering deep learning applications such as Kdeep [Jiménez2018; doi:10.1021/acs.jcim.7b00650].
We expect the candidate to work on all aspects of the PlayMolecule platform, including the graphical user interface, the backend which orchestrates the calculations as well as improving existing applications and helping develop new ones. The goal will be to allow the simplification and automatic calculation of complex scientific workflows transparently on a variety of resources ranging from local resources to HPC clusters. The researcher will have access to state of the art computational resources and collaborate with other researchers on this project. The results of this project are expected to have a strong impact on the field of computational drug discovery by easing the entry of new researches as well as helping experienced researchers accelerate and streamline their drug discovery pipeline through the unique capabilities provided by PlayMolecule.
