查看“Drug@Home”的源代码

{{Stub|Arthur200000|新页面，内容暂缺}}
{{Project
| name ={{PAGENAME}}
| logo =noscreenshot.png
| screenshot =noscreenshot.png
| caption =无截图
| developer =华东理工大学
| released =2013／4／27
| app ={{App/Windows}}{{App/Linux}}
| platform ={{Platform/BOINC}}
| subproject =SHAFTS
| status =试运行/Alpha
| genre ={{Genre/医学}}
| website =http://lilab.ecust.edu.cn:8082/dhome/
| rss =http://lilab.ecust.edu.cn:8082/dhome/rss_main.php
}}
Drug@Home是华东理工大学的分子模拟BOINC分布式计算项目，用与计算机辅助药物设计中，目前处于试运行阶段，不定时有计算任务发布，欢迎大家的积极参与，为新药的的设计研发做出贡献。
{{JoinBoincProject
|Project={{PAGENAME}}
|URL=http://lilab.ecust.edu.cn:8082/dhome/
}}
项目目前处于内测阶段，也许会产生少量Bug或收不到任务包的情况。欢迎您提出宝贵的意见和建议！

加入 Team China：http://59.78.96.61:8082/dhome/team_display.php?teamid=1
==子项目==
{{Box||该段英文当[http://lilab.ecust.edu.cn:8082/dhome/test_community_wiki.php 官方网站]中文版放出后会立即更新。|#BBDDBB|#DDFFDD}}
===SHAFTS===
SHAFTS (SHApe-FeaTure Similarity) is a program for 3D molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts hybrid similarity metric combined with molecular shape and colored (labeled) chemistry groups annotated by pharmacophore features for 3D similarity calculation and ranking, which is designed to integrate the strength of pharmacophore matching and volumetric overlay approaches. A feature triplet hashing method is used for fast molecular alignment poses enumeration, and the optimal superposition between the target and the query molecules can be prioritized by calculating corresponding “hybrid similarities”. SHAFTS is suitable for large-scale virtual screening with single or multiple bioactive compounds as the query “templates” regardless of whether corresponding experimentally determined conformations are available. Two public test sets (DUD and Jain’s sets) including active and decoy molecules from a panel of useful drug targets were adopted to evaluate the virtual screening performance. SHAFTS outperformed several other widely used virtual screening methods in terms of enrichment of known active compounds as well as novel chemotypes, thereby indicating its robustness in hit compounds identification and potential of scaffold hopping in virtual screening.
===新药开发===
Drug design, sometimes referred to as rational drug design or more simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target.[1] The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of small molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it. Drug design frequently but not necessarily relies on computer modeling techniques.[2] This type of modeling is often referred to as computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular target is known as structure-based drug design. 
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