ADME Calculator @ DDDC

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  • ADME Calculation
    • Drug-likeness
      • Version: 1.0
      • Druglikeness: '1' represent the compound succeed in passing the druglike assessment, and '0' fail, More than 70% drugs can pass this test. Two druglike indices UNSATP and NO_C3 will be calculated.
        Valid range: UNSATP(0.00~0.43), NO_C3(0.10~1.80)
      • Ref: S.X Zheng, X.M Luo. J.Chem.Inf.Model., 45(4), 856-862, 2005.
    • GTox
      • Calculate the mutagenic probability of chemical compounds.
      • Version: 1.1
      • Motivation:
        Mutagenicity is among the toxicological end points that pose the highest concern. The accelerated pace of drug discovery has heightened the need for efficient prediction methods. Currently, most available tools fall short of the desired degree of accuracy, and can only provide a binary classification. It is of significance to develop a discriminative and informative model for mutagenicity prediction.
      • Results:
        Here we developed a mutagenic probability prediction model addressing the problem, based on datasets covering large chemical space. A novel molecular electrophilicity vector (MEV) is first devised to represent the structure profile of chemical compounds. An extended support vector machine (SVM) method is then used to derive the posterior probabilistic estimation on mutagenicity from the MEVs of training set. The results show that our model gives a better performance than TOPKAT (http://www.accelrys.com) and other previously published methods. In addition, a confidence level related to the prediction can be provided, which may help people make more flexible decisions on chemical ordering or synthesis.

        Data Set Compds. SE (%) SP (%) Q (%) C
        train set(ZGTOX) 4337 89.80 88.17 89.07 0.7791
        test set (ZGTOX) 592 84.31 86.14 85.14 0.7020
        test set (TOPKAT) 568* 77.32 85.10 80.81 0.6209
        * 24 compounds cannot be calculated by TOPKAT

      • Availability:
        The binary program of ZGTOX 1.1 based on our model and samples of input data sets on Windows PC are available at http://dddc.ac.cn/adme upon request from the authors.
      • Contact:
        hljiang@mail.shcnc.ac.cn; xmluo@mail.shcnc.ac.cn
    • logS
      • Calculate the Solubility, "S"=Soulubility(unit: mol/L)
      • Version: 1.1
      • Introduction:
        zlogs is an atom-additive method for calculating the solubility (logS). It gives the logS value for a given compound by summing the contributions from component atoms.
      • History:
        ZLOGS_2D (v1.1) Fixed a serious bug.
        Please stop use the old version (V1.0), which implicitly read a external parameter file and only perform right on my own pc, Sorry for any trouble it may cause.
    • pKa
      • Calculate the proton dissociation constant(pKa)
      • Version: 1.0
      • Attention:
        Please ensure the protonation state is correctly assigned before calculation
  • JME
    • JME Help
      CLR clears the editing area
      DEL switches to eraser mode (click to atoms or bonds to delete them)
      D-R deletes functional groups - choose this option and then click the bond connecting the group with the main skeleton
      UDO one step undo
      atomic charges may be changed by the +/- button
      non-organic atoms may be inputted with the help of X button
    • JME Keyboard Shortcuts
      ESC returns to the standard editing state (carbon, single bond)
      atoms C, N, O, P, S, F, L (for Cl), B (for Br), I, H
      bonds - for single bond, = for double bond
      rings 3..8 for 3 to 8 membered rings, Ph is 1, furyl 0
      groups a - COOMe, y - NO2, z - SO2NH2, t - tert. butyl, ft - CF3
      molecule may be moved by "dragging" free space and rotated by pressing also the Shift key