Molecular shape and electrostatics in the encoding of relevant chemical information

By Anthony Nicholls, J. A. Grant. 2005

42 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Spectroscopy

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Vijay S. Pande
2. Steven M. Kearnes
3. Patrick F. Riley
4. Kevin McCloskey
5. Marc Berndl
6. Abhinav Vishnu
7. Garrett B. Goh
8. Nathan Oken Hodas

In Materials Chemistry

1. Vijay S. Pande
2. Steven M. Kearnes
3. Patrick F. Riley
4. Kevin McCloskey
5. Marc Berndl
6. Nathan Oken Hodas
7. Abhinav Vishnu
8. Garrett B. Goh

In Spectroscopy

1. Patrick F. Riley
2. Vijay S. Pande
3. Frank No'e

Citations in the corpus

• Molecular graph convolutions: moving beyond fingerprints (2016, background): “…a three-dimensional world, and can be more sensitive to shape, electrostatics, quantum effects, and other properties that emerge from the molecular graph than the structure of the graph itself (see, e.g. , Nicholls and Grant (2005); Böhm et al. (2004), and related literature on “scaffold hop-ping”).”