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Tripos Benchware Muse v2.0 LINUX 英文正式版(藥物設計軟體)

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Tripos Benchware Muse v2.0 LINUX 英文正式版(藥物設計軟體)


商品名稱: Tripos Benchware Muse v2.0 LINUX


商品分類: Linux系統專用軟體


商品類型: 藥物設計軟體


語系版本: 英文正式版


運行平台: LINUX (以官方網站為準)


更新日期: 2010-05-17


熱門標籤: 藥物設計軟體
LINUX
Muse
Benchware
Tripos





破解說明:



check crack\install.txt

內容說明:



MUSE是一個全新藥物設計工作流,其使得用戶可以解決有機化學上的問題直至獲得更多

新穎的類藥化合物。MUSE自帶了基於配體的打分函數,對於一組先導化合物,可以對其

優化得到與之在形狀與藥效團性質上類似的新穎類藥化合物。

成功的藥物設計候選物應該考慮到:靶點的藥效、靶點的選擇性、良好的ADME性質、毒

性等。MUSE允許生成這樣的新穎類藥化合物,其可以滿足多重藥物設計的參數。

有了MUSE,你還可以將其它的計算性質整合進來,並利用這些來優化設計新的類藥化合

物。這些性質可以是用公司內部的或第三方的打分函數(比如血腦屏障透過率、ADME性

質、毒性、對接等等...)來生成,這樣你就可以輕而易舉地產生滿足多重設計指標的

新穎類藥化合物。

英文說明:



Muse is a molecular design workflow designed to accelerate

the identification and optimization of lead candidates.

Using Muse, CADD Scientists and Medicinal Chemists identify

novel structures, scaffolds, or side-chains that meet

specific design objectives. with Muse, scientists can:



Explore Lead- and Scaffold-Hopping



Invent New R-Groups around a fixed scaffold



Generate ideas that meet multiple design criteria



Easily integrate in-house or 3rd party scoring methods for

use as design criteria



Muse uses ligand-based scoring to generate ideas that

optimize the shape and pharmacophoric similarity to a set

of lead structures, and comes with TupletScore, a robust

scoring function, so users can immediately begin invention

experiments.



TupletScore uses flexible templates and is valuable in

situations where the conformation of the lead or active

structures is unknown and also when the binding modes for

the lead compounds is unknown. TupletScore takes into

account Pharmacophore and Unity Tanimoto fingerprint

similarity.



New Scoring Function for Multi-Parameter Optimization

TriposScore is an optional scoring function that can be

used with Muse for ligand based multi-critera drug design.

Developed in collaboration with AstraZeneca, TriposScore

has been extensively validated in drug discovery projects.

TriposScore uses a rigid 3D template and takes into account

shape and pharmacophore similarity but also includes many

more design criteria (E.g. cLogP, MW, TPSA, Lupinski

Counts, Rotatable Bond Counts, ect?).



Like TupletScore, TriposScore allows users to add their own

in-house 3rd party properties to the workflow.



Muse and TriposScore can be easily integrated with ANY

scoring function, allowing the user to tailor experiments

based on additional information he already has (E.g.

Surflex-Dock, Topomer CoMFA or Topomer Search from Tripos,

or computational chemistry programs from 3rd party vendors).






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