143 citations · 150 across the 7 of their papers we have counts for
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Seq2Mol: Automatic design of de novo molecules conditioned by the target protein sequences through deep neural networks
Ahmadreza Ghanbarpour, Markus A. Lill
De novo design of molecules has recently enjoyed the power of generative deep neural networks. Current approaches aim to generate molecules either resembling the properties of the…
Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrix
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. Here we present two novel deep…
On-the-fly Prediction of Protein Hydration Densities and Free Energies using Deep Learning
Ahmadreza Ghanbarpour, Amr H. Mahmoud, Markus A. Lill
The calculation of thermodynamic properties of biochemical systems typically requires the use of resource-intensive molecular simulation methods. One example thereof is the thermod…