ChIN简介页:SimBioSys (药物设计软件SPROUT)
首  页 | ChemDB Portal | 帮  助 | 论  坛 |  关于本站 | 动态网页

 

SimBioSys (药物设计软件SPROUT)

【URL】 http://www.simbiosys.ca/

【产品/服务】
     SPROUT is an effective tool for the design of drug-like, biologically
active molecules. It is an interactive system that can assist in
several stages of the structure-based rational drug design process.
The system is modularized and offers automatic methods for solving a
number of problems in drug design. Powerfully, the user maintains
control and is able to guide and modify each module for maximum
versatility. SPROUT is the only de novo ligand design tool guaranteed
to find all solutions within the constraints defined by the input
parameters.

FUNCTIONS:
* Detection of potential binding pockets.
* Identification of favourable interaction regions for various forces,
including: hydrogen bonding, hydrophobic, metal ion and
covalent bonding interactions.
* Docking of functional groups to the target sites.
* Building novel chemical structures by fragment joining to fulfill the
chemical and steric constraints of the binding site.
* Scoring, sorting and clustering of the results.

【备注】
     135 Queen's Plate Drive
Unit 355.
Toronto, Ontario
M9W 6V1, Canada

info@simbiosys.ca
Telephone +1 (416) 741 4263
FAX +1 (416) 741 5084

【相关链接】
  CLiDE (从扫描文件提取化学结构、反应等信息)
  eHiTS: Electronic High Throughput Screening


Summary by 李晓霞 on 2001-10-09

Last updated by 李晓霞 on 2003-05-19

访问统计 | 软 件 | 论文专著 | 请留言 请在800x600分辨率以上,用IE4.0以上版本浏览
版权所有 © 1998 - 2015 中国科学院过程工程研究所
       高性能计算与化学信息学课题组
       中国·北京·京ICP备05058588