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CCDC GOLD Suite v4.12 計算大分子與小分子結合模式的分子對接軟體 英文正式版
碟片編號:CB18141
碟片數量:1片
銷售價格:80
瀏覽次數:5773

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破解說明:安裝完成後,請將光碟 \Lz0 目錄下的檔案,複製到主程式的
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軟體簡介:



CCDC GOLD Suite v4.12 英文正式版(計算大分子與小分子結合模式的分子對接軟體)










GOLD是一個計算大分子與小分子結合模式的分子對接程式 ,是Sheffield大學,
GlaxoSmithKline 公司和CCDC協作的產物。GOLD因其準確性和可靠性在分子模
擬圈內評價很高。

GOLD 特徵:

採用遺傳演算法(GA)進行蛋白-配體對接;
對接時配體完全柔性和蛋白部分柔性;
能量函數部分依賴於來自CSD資料庫的構象和非鍵接觸;打分(scoring)函數有
GoldScore, ChemScore和用戶自己定義的打分函數;
多種限制選項;
對接結果後處理工具:SILVER;
自動考慮活性口袋內結合的水分子;
改進的處理金屬配位元結構方法;
對特別的配體自動衍生GA設置。

Hermes for 3D visualisation pre- and post-docking, interactive docking setup.
Hermes is a 3D visualiser with particular emphasis on functionality for the
analysis of protein-ligand interactions.GOLD for protein-ligand docking:

GOLD is a program for calculating the docking modes of small molecules in protein
binding sites and is provided as part of the GOLD Suite, a package of programs
for structure visualisation and manipulation (Hermes), for protein-ligand docking
(GOLD) and for post-processing (GoldMine) and visualisation of docking results.
Hermes acts as a hub for many of CCDCs products, for more information please
refer to the Hermes product page.

GoldMine for post-processing of docking results:GoldMine is a tool for post-
processing of GOLD docking results. GoldMine can be used to combine and analyse
several docking runs, e.g. docking runs carried out against different protein
models may be combined within a GoldMine database and analysed for selectivity
and specificity.Docking runs carried out using one protein model but scored using
different scoring functions may also be combined and evaluated within a GoldMine
database. GoldMine is provided as part of the GOLD Suite, a package of programs
for structure visualisation and manipulation (Hermes), for protein-ligand docking
(GOLD) and for post- processing (GoldMine) and visualisation of docking results.







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