Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation.
✍ Scribed by Yoshihiko Nishibata; Akiko Itai
- Book ID
- 104204034
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- French
- Weight
- 461 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0040-4020
No coin nor oath required. For personal study only.
✦ Synopsis
We have developed a new method for automatic generation of drug candidore strwttues based on a known receptor structure.
In our method. various structures which/it well to the receptor cavity are generated, by adding atoms one by one using a force field and random numbers. The usefulness of the program was exemplified by application to the E. coli dihydrofolate reductase system. From dozens of generated structures. we could obtain several promising new structures with considerable internal stability and having favorable interactions with the receptor caviry. It is expected that this method will become an essential starting pointfor artificial lead generation, which has been impossible so far.