BiosimVS.jl: Virtual screening of ultra-large chemical libraries

BiosimVS.jl: Virtual screening of ultra-large chemical libraries

Virtual screening (VS) is a computational technique used in drug discovery, enabling searching libraries of small molecules in order to identify those compounds that are most likely to bind to a drug target. We discuss the BiosimVS.jl package that enables virtual screening of ultra-large scale chemical libraries, containing billions of molecules.

We discuss the BiosimVS.jl package that enables virtual screening of ultra-large scale chemical libraries, containing billions of molecules. This is an important capability that is needed to keep pace with the rapid growth of sizes of modern virtual libraries. BiosimVS.jl relies on another library that we have developed, BiosimDock.jl, which can predict the binding affinity and the pose of a ligand inside the target. We have implemented an active learning pipeline to accelerate the VS process, training machine learning models on binding affinity predictions from BiosimDock.jl to predict best candidates for docking. BiosimVS.jl and BiosimDock.jl are wholly written in Julia, which made it possible to match and surpass the performance of state-of-the-art C++ docking and screening software. I will speak about how we use Julia and its packages to solve this complex problem.