Ultrafast shape recognition to search compound databases for similar molecular shapes

By Pedro J. Ballester, W. Richards. 2007

307 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

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. Vincent Zoete
2. Olivier Michielin
3. Vijay S. Pande
4. Steven M. Kearnes
5. Antoine Daina
6. Abhinav Vishnu
7. Garrett B. Goh
8. Nathan Oken Hodas

In Materials Chemistry

1. Vincent Zoete
2. Olivier Michielin
3. Vijay S. Pande
4. Steven M. Kearnes
5. Antoine Daina
6. Nathan Oken Hodas
7. Abhinav Vishnu
8. Garrett B. Goh

In Molecular Biology

1. Vincent Zoete
2. Olivier Michielin
3. David Gfeller
4. Vijay S. Pande
5. Steven M. Kearnes
6. Frank No'e
7. Antoine Daina
8. Hao Wu

Citations in the corpus

• ROCS-derived features for virtual screening (2016, background): “Compound similarity can be assessed in many ways, including comparisons of molecular ‘‘fingerprints’’ that encode structural features or molecular properties [26] and measurements of shape, chemical, and/or electrostatic similarity in three dimensions [8, 13, 1].”
• Shaping the interaction landscape of bioactive molecules (2013, background): “, 2011) or shape recognition (Ballester and Richards, 2007; Ballester et al., 2009; Wirth and Sauer, 2011), *To whom correspondence should be addressed.”