AIMC Topic: X-Linked Inhibitor of Apoptosis Protein
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Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network.
Journal of medicinal chemistry
Sep 25, 2019
Inspecting protein and ligand electrostatic potential (ESP) surfaces in order to optimize electrostatic complementarity is a key activity in drug design. These ESP surfaces need to reflect the true electrostatic nature of the molecules, which typical...
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