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Chemia & Biochemia

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ADMEWORKS Predictor

ADMEWORKS Predictor is a high-speed virtual (in silico) screening system intended for simultaneous evaluation of the ADMET properties of compounds. It complements existing in silico technologies for evaluating pharmacological properties. Simultaneous evaluation of the pharmacological as well as the ADMET properties of compounds is useful in the discovery phase to produce balanced quality hits, and also in the lead optimization phase to lessen the occurrence of faulty leads. ADMEWORKS Predictor also makes it possible to prioritize while simultaneously evaluating these properties. By freely ranking the properties according to their relative importance, ADMEWORKS Predictor allows for a more focused screening of compounds, stressing only the properties that are of highest interest.

ADMEWORKS Predictor also provides support for legacy systems and models through a comprehensive interface, and is highly scalable as it allows integration with other third party computational tools.

ADMEWORKS Predictor seamlessly integrates with ADMEWORKS ModelBuilder (optional product), which allows creation of customized models to be used for the prediction of compound properties.
Functionality
ADMEWORKS Predictor is a Web based client/server application that can serve multiple users at a time. Evaluations are scheduled on the server side, and after being submitted run with no further user intervention. Once logged into the system, user enters personal workspace which is stored at the server site. Data are structured into worksheets. One can think about a worksheet as a drug screening project directed at finding best candidates for an experimental assay. Each worksheet contains a set of molecular structures. For these molecules, one can select a set of ADMET properties and requests the system to predict it.



A worksheet can contain tens of thousands of molecules. The sort and filter functions narrow down prediction results from a set of drug candidates to a subset worth detailed analysis. For a single prediction result, detailed analysis can be done to asses the validity of the prediction. This analysis includes looking at the molecular descriptors contributing to the result, as well as the comparison of the analyzed molecule against molecules used for building the prediction model.

Besides calculating and analyzing ADMET properties, one can perform many tasks related to the management of drug screening projects: removing a worksheet, updating an existing worksheet, or creating a new worksheet. Worksheets may be shared with other users.

External properties, e.g. experimental values, can be imported and analyzed within the worksheet. Finally, ADMEWORKS Predictor facilitates the generation of virtual libraries of chemical compounds.

 
Features
  • Store molecular structures and properties in a central database.
  • Manage and control via a web browser.


 
  • Divide work into convenient worksheets.
  • Handle many users in a corporate environment.
  • Run all-at-once predictions via a web browser.
  • View structures using a highly functional 3D structure viewer.
  • Import/export MOL, SDF files.
  • Filter and sort results.

 
Commercially Available Models
  • CYP3A4 Inhibitor.
  • Ames Test - TA98.
  • Ames Test - TA100.
  • NTP Ames.
  • Carcinogenicity-FN.
  • Carcinogenicity-FP.
  • Skin Sensitization.
  • Biodegradation.
  • hERG.
  • Water solubility.
  • Human Intestinal Absorption (HIA).
  • Blood-Brain Barrier (BBB).
  • ABCB1(Pgp)Transporter Substrate.
  • CYP3A4 Km.
  • CYP2D6 Km.
  • CYP3A4 Ki.
  • Bioconcentration (logBCF).

Details regarding all models in ADMEWORKS Predictor are available here.

 
Predefined models
The list of predefined models implemented in ADMEWORKS Predictor and available free of charge together with the program:
  • AndrewsBinding.
  • Number of H-Bonds Donors.
  • LEADLIKENESS.
  • MlogP.
  • Number of H-Bond Acceptors.
  • Rotatable bonds.
  • Rule of Five.
  • Rule of Five (CNS).
  • TPSA.

Details regarding all models in ADMEWORKS Predictor are available here.

 

ADMEWORKS Predictor

ADMEWORKS Predictor is a high-speed virtual (in silico) screening system intended for simultaneous evaluation of the ADMET properties of compounds. It complements existing in silico technologies for evaluating pharmacological properties. Simultaneous evaluation of the pharmacological as well as the ADMET properties of compounds is useful in the discovery phase to produce balanced quality hits, and also in the lead optimization phase to lessen the occurrence of faulty leads. ADMEWORKS Predictor also makes it possible to prioritize while simultaneously evaluating these properties. By freely ranking the properties according to their relative importance, ADMEWORKS Predictor allows for a more focused screening of compounds, stressing only the properties that are of highest interest.

ADMEWORKS Predictor also provides support for legacy systems and models through a comprehensive interface, and is highly scalable as it allows integration with other third party computational tools.

ADMEWORKS Predictor seamlessly integrates with ADMEWORKS ModelBuilder (optional product), which allows creation of customized models to be used for the prediction of compound properties.
ADMEWORKS Predictor is a Web based client/server application that can serve multiple users at a time. Evaluations are scheduled on the server side, and after being submitted run with no further user intervention. Once logged into the system, user enters personal workspace which is stored at the server site. Data are structured into worksheets. One can think about a worksheet as a drug screening project directed at finding best candidates for an experimental assay. Each worksheet contains a set of molecular structures. For these molecules, one can select a set of ADMET properties and requests the system to predict it.



A worksheet can contain tens of thousands of molecules. The sort and filter functions narrow down prediction results from a set of drug candidates to a subset worth detailed analysis. For a single prediction result, detailed analysis can be done to asses the validity of the prediction. This analysis includes looking at the molecular descriptors contributing to the result, as well as the comparison of the analyzed molecule against molecules used for building the prediction model.

Besides calculating and analyzing ADMET properties, one can perform many tasks related to the management of drug screening projects: removing a worksheet, updating an existing worksheet, or creating a new worksheet. Worksheets may be shared with other users.

External properties, e.g. experimental values, can be imported and analyzed within the worksheet. Finally, ADMEWORKS Predictor facilitates the generation of virtual libraries of chemical compounds.

 
  • Store molecular structures and properties in a central database.
  • Manage and control via a web browser.


 
  • Divide work into convenient worksheets.
  • Handle many users in a corporate environment.
  • Run all-at-once predictions via a web browser.
  • View structures using a highly functional 3D structure viewer.
  • Import/export MOL, SDF files.
  • Filter and sort results.

 
  • CYP3A4 Inhibitor.
  • Ames Test - TA98.
  • Ames Test - TA100.
  • NTP Ames.
  • Carcinogenicity-FN.
  • Carcinogenicity-FP.
  • Skin Sensitization.
  • Biodegradation.
  • hERG.
  • Water solubility.
  • Human Intestinal Absorption (HIA).
  • Blood-Brain Barrier (BBB).
  • ABCB1(Pgp)Transporter Substrate.
  • CYP3A4 Km.
  • CYP2D6 Km.
  • CYP3A4 Ki.
  • Bioconcentration (logBCF).

Details regarding all models in ADMEWORKS Predictor are available here.

 
The list of predefined models implemented in ADMEWORKS Predictor and available free of charge together with the program:
  • AndrewsBinding.
  • Number of H-Bonds Donors.
  • LEADLIKENESS.
  • MlogP.
  • Number of H-Bond Acceptors.
  • Rotatable bonds.
  • Rule of Five.
  • Rule of Five (CNS).
  • TPSA.

Details regarding all models in ADMEWORKS Predictor are available here.