Abstract
Molecules can be aligned on the basis of their computed electrical multipole moments. This description of molecular electrostatics is proposed and evaluated for similarity applications. It accurately models the charge distribution in compounds with medicinal chemistry interest where electrostatics is known to play an important role in their interaction with the target.
Original language | English |
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Pages (from-to) | 5887-5890 |
Number of pages | 4 |
Journal | Bioorganic and Medicinal Chemistry Letters |
Volume | 20 |
Issue number | 19 |
DOIs | |
Publication status | Published - Oct 1 2010 |
Keywords
- Electrostatic similarity
- Multipole moments
- Structural alignment
- Virtual screening
ASJC Scopus subject areas
- Pharmaceutical Science
- Drug Discovery
- Organic Chemistry
- Molecular Medicine
- Molecular Biology
- Clinical Biochemistry
- Biochemistry