Identification of enzymatic active sites with unsupervised language modelling
- Loic Kwate Dassi
- Matteo Manica
- et al.
- 2022
- ACS Spring 2022
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15 results at ACS Spring 2022
Quantum-DFT embedding algorithm for electronic structure calculations
- Max Rossmannek
- Panagiotis Barkoutsos
- et al.
- 2022
- ACS Spring 2022
Development and use of a software platform applied towards the automated synthesis of carbonate monomers and machine learning applications
- Pedro Arrechea
- James Hedrick
- et al.
- 2022
- ACS Spring 2022
Molecular transformer-aided biocatalysed synthesis planning
- Daniel Probst
- Matteo Manica
- et al.
- 2022
- ACS Spring 2022
Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Spring 2022