no code implementations • 25 Jun 2020 • Vladimir Golkov, Alexander Becker, Daniel T. Plop, Daniel Čuturilo, Neda Davoudi, Jeffrey Mendenhall, Rocco Moretti, Jens Meiler, Daniel Cremers
Computer-aided drug discovery is an essential component of modern drug development.
no code implementations • 13 Apr 2017 • Vladimir Golkov, Marcin J. Skwark, Atanas Mirchev, Georgi Dikov, Alexander R. Geanes, Jeffrey Mendenhall, Jens Meiler, Daniel Cremers
In this paper, we show that deep learning can predict biological function of molecules directly from their raw 3D approximated electron density and electrostatic potential fields.