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1. Property calculations (LogP/LogD, PSA, solubility, pKa, Lipinski rule)


        All are supported except solubility, in JChemBase, Cartridge, Knime, Pipeline pilot, Instant JChem, Jchem for Excel and in Marvin. See full list of our property predictors.Calculating Lipinski rule of 5:

2. Bulid and maintain project data viewer (SAR understanding)
SAR: structure-activity relationship, 结果与活性关系,简称构效关系

       We have R-group decomposition, also a viewer in JChem for Excel, LibMCS GUI. That can be used for SAR understanding.

3. Library enumeration, cleanup, profile and analysis

        Reactor, Screen, Calculator plugins, Markush Enumeration, Instant JChem, JChem for Excel, KNIME, Pipeline pilot
        Some presentations on the topic:
        Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME
        Library Compound Design Methods for CustomLibrary Synthesis

4. Customized Spotfire view

        Yes this is the TIBCO Spotfire tool. Marvin is integrated into Spotfire, I think even JChem Cartridge can communicate with Spotfire, our new project is Instant JChem Integration which is under development

5.Similarity search

        Yes, JChemBase, Cartridge, Instant JChem, JChem for Excel Similarity search in databases
        For a more sophisticated approach of similarity, we provide the Screen package.


       JKlustor, LibMCS

7.Generate SAR Tables

       We do not support directly but we have Rgroup decomposition, Fragmentation toolkit that can be visualized and analysed later.

8.Ligand binding Efficiency

       LE can be calculated if the database contains the activity value, heavy atom counts can be calculated in JChem for Excel, Instant Jchem

9.Structure visualization



       No, we do not support docking. Alignment can be done in Marvin, Screen3D, and a standalone GUI for low throughput screening.

11.Build predictive ADMET models

       We do not support directly, although we have some calculation plugins that can be further used for these property calculations such as pKa, logP/D, Atom counts, PSA.

posted on 2011-04-02 09:20 周锐 阅读(387) 评论(0)  编辑  收藏 所属分类: ChemistryJava