Officials of Ukraine's Defense Forces were targeted in a charity-themed campaign between October and December 2025 that ...
On Docker Desktop, open Settings, go to AI, and enable Docker Model Runner. If you are on Windows with a supported NVIDIA GPU ...
A Python package for easy molecular docking and docking benchmarking. We can dock molecules in a few lines of code from just a SMILES string! For details, see our paper and our website: García-Ortegón ...
I've been using dockstring actively in another project called poli, and I've been keeping tabs on getting -11.9 exactly on the Risperidone example. Today, my CI complained about the value being -11.8.
Institute of Technology, Resource and Energy-Efficient Engineering (TREE), University of Applied Sciences Bonn-Rhein-Sieg, 53757 Sankt Augustin, Germany Department of Electrical Engineering, ...
The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general ...
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application ...