Publications

7 results at J. Comput. Aided Mol. Des.

Simplified, interpretable graph convolutional neural networks for small molecule activity prediction
- - Jeffrey K. Weber
  - Joseph A. Morrone
  - et al.
- 2021
- J. Comput. Aided Mol. Des.
Paper
Artificial intelligence in chemistry and drug design
- - Nathan Brown
  - Peter Ertl
  - et al.
- 2020
- J. Comput. Aided Mol. Des.
Editorial
Alchemical prediction of hydration free energies for SAMPL
- - David L. Mobley
  - Shaui Liu
  - et al.
- 2011
- J. Comput. Aided Mol. Des.
Paper
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.
Paper
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.
Paper
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.
Paper
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.
Paper