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QSARpro是最全面和强大的产品使用构象进行药物设计的间接方法。
QSARpro不仅可以预测活动,也可以让研究者去优化定量构效关系结果的见解和生成分子库。
QSARPro是综合软件识别关系的活动/属性和结构参数及其分析。QSARPro评估超过1000分子描述符包括物理化学、拓扑和电拓扑,信息理论的基础,量子力学,静电和疏水性,对齐独立,MMFF原子类型等等。
特性
1。直观的数据管理器和工作表函数和图形界面
2。手动和自动方法来培训和测试机组的选择
3。变量选择方法的广泛的选择，包括系统和随机方法
4。各种变量选择方法的耦合和不同的选项的回归方法如多元线性回归,PLS,PCR等和非线性统计方法如k最邻近取样和神经网络
5。使用保存的定量构效关系模型预测的活动
6。主机的验证参数验证了定量构效关系方程几种类型的图形为生成的定量构效关系进行分析
7。新方法KNN MFA对3 d为实现3D量构效关系
8。直观的片段基于集团定量构效关系
QSARPro™
Descriptors
QSARPro is comprehensive software for identifying relationship of activity / property with structural parameters and its analysis. QSARPro evaluates more than 1000 molecular descriptors including physicochemical, topological and electro-topological, information theory based, quantum mechanical, electrostatic and hydrophobicity, alignment independent, MMFF atom types and so on.
Contribution plot of selected descriptors in model
Training and test set selection for Steroid molecules
QSARPro not only inherits 2D QSAR and 3D QSAR from VLifeMDS™ but also comes with all advanced molecular operations from VLifeMDS Engine. QSARPro is the most advanced standalone QSAR tool with the innovative methods like fragment based GQSAR.
Refer to 2D QSAR and 3D QSAR module of VLifeMDS™ to know more about QSARPro.
Features
1. Intuitive data manager with worksheet functions and graphical interfaces
2. Manual and automated methods for training and test set selection
3. Wide choice of variable selection methods including systematic and stochastic methods
4. Coupling of various variable selection methods with the diverse options of regression methods such as multiple regressions, PLS, PCR etc and non-linear statistical methods like k nearest neighbor and neural network
5. Activity prediction using saved QSAR model
6. Host of validation parameters to validate the QSAR equation Several types of graphs for analysis of the generated QSAR
7. Novel method kNN MFA implemented for 3D QSAR
8. Intuitive fragment based Group QSAR
