Molecular similarity: The introduction of flexible fitting
β Scribed by Catherine Burt; W. Graham Richards
- Book ID
- 104631580
- Publisher
- Springer Netherlands
- Year
- 1990
- Tongue
- English
- Weight
- 436 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0920-654X
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A new program for the molecular superposition of flexible molecules, IFMFIT (Improved or Interactive Flexible Molecular Fit), is presented. The essential new feature involves a complete revision of the representation of molecular structures making use of the briefly discussed Distance Matrix algorit
A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system
## Abstract A prescription for applying the method of molecular similarity calculations based on electrostatic potentials and fields is developed by consideration of a typical structureβactivity series. Firm conclusions are drawn about the nature of the grid of points surrounding the molecules and