COSMOsim 生命科學軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

COSMOsim 生命科學軟體

COSMOsim  生命科學軟體

  • COSMOsim 生命科學軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 介紹
    The COSMO-RS method has proven the σ-profiles as the crucial information for most ADME properties as solubility, blood-brain-partition coefficients, and intestinal absorption, and even for many adsorption phenomena. Considering this fundamental importance of the σ-profiles for surface interactions of molecules in liquid states, they most likely also carry a large part of information required for the estimation of desolvation and binding processes, which are responsible for the inhibition of enzyme receptors by drug molecules. Thus a high similarity with respect to the σ-profiles appears to be
  • 價格

COSMOsim  生命科學軟體

The COSMO-RS method has proven the σ-profiles as the crucial information for most ADME properties as solubility, blood-brain-partition coefficients, and intestinal absorption, and even for many adsorption phenomena. Considering this fundamental importance of the σ-profiles for surface interactions of molecules in liquid states, they most likely also carry a large part of information required for the estimation of desolvation and binding processes, which are responsible for the inhibition of enzyme receptors by drug molecules. Thus a high similarity with respect to the σ-profiles appears to be a necessary condition for drugs of similar physiological action.
Driven by this insight, we have developed a σ-profile based drug similarity measure SMS for the detection of new bioisosteric drug candidates, and a program, COSMOsim, which enables the efficient calculation of this similarity for large libraries, making use of our COSMOfragtechnology. In several examples COSMOsim has already demonstrated its statistical and pharmaceutical plausibility, its practicability for real drug research projects, and its unique independence from the chemical structure which enables scaffold hopping in a natural way.
Despite these initial successes, which clearly proof the significance of the σ-profile similarity for drug similarity and bioisoster screening, we are aware that high SMS similarity cannot be a sufficient condition for drug activity, because no 3D-information is included in this measure. More refined methods combining 3D aspects and SMS similarity are under development – partly in academic collaborations – and will be added to our COSMOsim program during the next one or two years. Nevertheless, even in its present early development stage, COSMOsim should open a novel view to drug similarity, and provide many new and complementary ideas compared to the conventional more structure based similarity search methods.
 

CrystalMaker 化學分子建構軟體

便捷、靈活CrystalMaker能夠容易的載入結構數據並產生壯觀的,相片型的圖形,戴上3D立體眼鏡,還可以感受立體3D畫面,親臨分子結構當中。模型能夠廣泛的設置,顯示個別原子,鍵和多個側面。全面的互動CrystalMaker包括實時操作和編輯、設計新結構的能力,99個undo標準加上多重的、用戶定義的觀點,鼓勵深入的探測和研究,是理想的科研和教學方式

特價0

CrystalMaker  化學分子建構軟體
CrystalMaker  化學分子建構軟體

MOPAC2009 量子化學軟體

MOPAC2009™ is the successor to a MOPAC2007™, a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions. It is used by chemists and biochemists for both research and teaching, and runs on Windows®, Linux and Macintosh platforms.

特價0

MOPAC2009  量子化學軟體
MOPAC2009  量子化學軟體

CalcuSyn 劑量效應分析器軟體

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特價0

CalcuSyn  劑量效應分析器軟體
CalcuSyn  劑量效應分析器軟體

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