We have developed a new docking program that explores ligand flexibility. This program can be applied to database searches. The program is similar in concept to earlier efforts, but it has been automated and improved. The algorithm begins by selecting an anchor fragment of a ligand. This fragment is
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
β Scribed by Todd J.A. Ewing; Shingo Makino; A. Geoffrey Skillman; Irwin D. Kuntz
- Book ID
- 110297497
- Publisher
- Springer Netherlands
- Year
- 2001
- Tongue
- English
- Weight
- 223 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0920-654X
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The DOCK program explores possible orientations of a molecule within a macromolecular active site by superimposing atoms onto precomputed site points. Here we compare a number of different search methods, including an exhaustive matching algorithm based on a single docking graph. We evaluate the per
We have developed a program, ELECTqq Effective LEssening . of Conformations by Template molecules in Cqq , to speed up the conformational search for small flexible molecules using the similar property principle. We apply this principle to molecular shape and, importantly, to molecular flexibility. A