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

    計(jì)算插件（脂水分配系數(shù)/考慮電解時(shí)的脂水分配系數(shù)、極性表面積、溶解性、電解常數(shù)、Lipinski五規(guī)則）

        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, 結(jié)果與活性關(guān)系，簡(jiǎn)稱構(gòu)效關(guān)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.

6.Clustering

       JKlustor, LibMCS

7.Generate SAR Tables
生成構(gòu)效關(guān)系表格

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

8.Ligand binding Efficiency
配體結(jié)合效果

       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
結(jié)構(gòu)可視化

       Marvin

10.Overlay/Docking
疊合/對(duì)接

       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
建立預(yù)測(cè)ADMET模型。ADMET分別代表吸收、分布、代謝、排泄和毒性。

       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.