no code implementations • 23 Feb 2023 • Soo Jung Lee, Amr H. Mahmoud, Markus A. Lill
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states.
no code implementations • 29 Oct 2020 • Ahmadreza Ghanbarpour, Markus A. Lill
The model generated compounds which are structurally different form the training set, while also being more similar to compounds known to bind to the two families of drug targets compared to a random set of molecules.
no code implementations • 27 Aug 2020 • Amr H. Mahmoud, Jonas F. Lill, Markus A. Lill
Prediction of protein-ligand complexes for flexible proteins remains still a challenging problem in computational structural biology and drug design.
no code implementations • 7 Jan 2020 • Ahmadreza Ghanbarpour, Amr H. Mahmoud, Markus A. Lill
These molecular interaction fields are mapped to the corresponding 3D image of hydration occupancy using a neural network based on an U-Net architecture.