1 citations · 1 across the 2 of their papers we have counts for
2 papers
q-bio.BM2022★ 1 cited
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone +3
Proteins in complex with small molecule ligands represent the core of structure-based drug discovery. However, three-dimensional representations are absent from most deep-learning-…
q-bio.BM2021
Analysis of training and seed bias in small molecules generated with a conditional graph-based variational autoencoder -- Insights for practical AI-driven molecule generation
Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber +1
The application of deep learning to generative molecule design has shown early promise for accelerating lead series development. However, questions remain concerning how factors li…