PreADMET is a software package for prediction of various properties based on designed structure of chemical compounds. It supports friendly user interface and MS-Windows optimized software architecture, which easily provide useful numerical information related to absorption – distribution – metabolism – excretion (ADME) and toxicity of chemical compound, from the early step of drug discovery.

Charateristics

Using PreADMET for drug discovery and/or compound library design, you can perform following tasks:

  • Sketch and edit 2D structure of chemical compound
  • Edit additional data fields of chemical compound
  • Collect structures and data fields of SD files
  • Merge or separate SD/MOL files
  • Convert data into different types of file for QSA(P)R (*.txt, *.csv, *.arff) or other statistical application
  • Visualize 3D structures of chemical compounds
  • Integrate 2D -> 3D Conversion software (Corina(Mol-net), OMEGA(OpenEye), Vconf (VeraChem), Marvin(ChemAxon))
  • Calculate more than 2,000 descriptors, including both 2D and 3D descriptors
  • Predict solubility in pure water or buffer solution
  • Screen drug candidates for similar drug group, by drug-like rule
  • Predict properties related to ADME
    • in vitro Caco-2 cell permeability, MDCK cell permeability
    • in vivo blood-brain barrier penetration, BBB
    • HIA or Human intestinal absorption
    • in vitro skin permeability
    • in vitro plasma protein binding
  • Predict properties related to toxicity
    • Mutagenicity from Ames test (in vitro)
    • Carcinogenicity from mouse and rat (in vivo)
  • Provide combinatorial library builder
  • Design chemical compound library using ADME/Tox. properties
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