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
- et al.
- 2022
- J. Chem. Inf. Model.
Publications
33 results for Jeff Weber
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
HIV-1 induced changes in HLA-C*03 : 04-presented peptide repertoires lead to reduced engagement of inhibitory natural killer cell receptors
- Maja C. Ziegler
- Annika Nelde
- et al.
- 2020
- AIDS (London, England)
In silico design and validation of high-affinity RNA aptamers targeting epithelial cellular adhesion molecule dimers
- David R. Bell
- Jeffrey K. Weber
- et al.
- 2020
- PNAS
Combining docking pose rank and structure with deep learning improves protein−ligand binding mode prediction over a baseline docking approach
- 2020
- J. Chem. Inf. Model.
Rare Dissipative Transitions Punctuate the Initiation of Chemical Denaturation in Proteins
- Jeffrey K. Weber
- Seung-Gu Kang
- et al.
- 2018
- Biophysical Journal
T cell receptors for the HIV KK10 epitope from patients with differential immunologic control are functionally indistinguishable
- Alok V. Joglekar
- Zhe Liu
- et al.
- 2018
- PNAS
Patient HLA class I genotype influences cancer response to checkpoint blockade immunotherapy
- Diego Chowell
- Luc G. T. Morris
- et al.
- 2018
- Science
Molecular mechanism of Gd@C82(OH)22 increasing collagen expression: Implication for encaging tumor
- Jing Liu
- Seung-Gu Kang
- et al.
- 2018
- Biomaterials
Phosphatidylserine-induced conformational modulation of immune cell exhaustion-associated receptor TIM3
- Jeffrey K. Weber
- Ruhong Zhou
- 2017
- Scientific Reports