Virtual exploration of the small-molecule chemical universe below 160 Daltons.

By Tobias Fink, H. Bruggesser, Jean-Louis Reymond. 2005

322 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Physical and Theoretical Chemistry, Computational Chemistry & Drug Discovery

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. Jean-Louis Reymond
2. Ruud Van Deursen
3. Lorenz C. Blum
4. Jens Meiler
5. Christopher W. Murray
6. D. Rees
7. Gerhard Klebe
8. Sandeepkumar Kothiwale

In Materials Chemistry

1. Lorenz C. Blum
2. Jean-Louis Reymond
3. Patrick Rinke
4. Ruud Van Deursen
5. Anthony Nicholls
6. Matthias Scheffler
7. Sandeepkumar Kothiwale
8. Jens Meiler

In Physical and Theoretical Chemistry

1. Anthony Nicholls
2. Lorenz C. Blum
3. Jean-Louis Reymond
4. Matthias Scheffler
5. Pavel G. Polishchuk
6. Gerhard Klebe
7. Ruud Van Deursen

In Computational Chemistry & Drug Discovery

1. Jean-Louis Reymond
2. Lorenz C. Blum
3. Ruud Van Deursen
4. Christopher W. Murray
5. Jens Meiler
6. D. Rees
7. Sandeepkumar Kothiwale
8. E. W. Lowe

Citations in the corpus

• Virtual ligand screening: strategies, perspectives and limitations (2006, background): “78 Fink, T. et al. (2005) Virtual exploration of the small-molecule chemical universe”
• The enumeration of chemical space (2012, unknown): “GDB has been published for the enumeration up to 11 atoms (generated database up to 11 atoms: GDB-11, with C, N, O, F, 26.4 million cpds with 152.9 ± 7.3 Da) 133 , 134 and 13 atoms (generated database up to 13 atoms: GDB-13, with C, N, O, Cl, and S, 977 million cpds 179.9 ± 8.3 Da) (Table 3).”
• The rise of fragment-based drug discovery. (2009, background): “Furthermore, it has been shown that there are approximately 10 9 'drug-like' molecules with 11 heavy atoms or fewe”