Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- 2021
- J. Comput. Aided Mol. Des.
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7 results at J. Comput. Aided Mol. Des.
Artificial intelligence in chemistry and drug design
- Nathan Brown
- Peter Ertl
- et al.
- 2020
- J. Comput. Aided Mol. Des.
Alchemical prediction of hydration free energies for SAMPL
- David L. Mobley
- Shaui Liu
- et al.
- 2011
- J. Comput. Aided Mol. Des.
Enhancing the accuracy of virtual screening: Molecular dynamics with quantum-refined force fields
- Alessandro Curioni
- Tiziana Mordasini
- et al.
- 2005
- J. Comput. Aided Mol. Des.
Fast 3D molecular superposition and similarity search in databases of flexible molecules
- Andreas Krämer
- Hans W. Horn
- et al.
- 2003
- J. Comput. Aided Mol. Des.
Flashflood: A 3D field-based similarity search and alignment method for flexible molecules
- M. Pitman
- W.K. Huber
- et al.
- 2001
- J. Comput. Aided Mol. Des.
Molecular moment similarity between clozapine and substituted [(4-phenylpiperazinyl)-methyl] benzamides: Selective dopamine D4 agonists
- B.D. Silverman
- Mike C. Pitman
- et al.
- 1998
- J. Comput. Aided Mol. Des.