putting the focus on ADMET properties

ChemSilico Property Prediction Software

This page contains information about the ChemSilico family of property prediction software.  Each of our products is listed below, along with a brief description and a summary of regression, prediction and validation statistics.  Detailed information on all of our products is available by clicking on the product icon and visiting the product homepage.

The R2 statistic values are derived from neural network analysis or regression, the Q2 values are derived from 10-fold leave 10%-out cross validation and the Q2valid values are derived from external validation.  The MAE statistic gives the mean absolute error for the corresponding correlation coefficient.

Aqueous Solubility Predictor

  Predicts intrinsic solubility (WSo) and two different     aqueous solubility pH profiles:

      •  pH 2.0, pH 5.0 and pH 7.4

      •  pH 0.0 - 14.0 in increments of 0.2 pH units

CSLogWS  Predictor Statistics
R2 = 0.94  MAE = 0.40    n = 5650
Q2 = 0.89  MAE = 0.51    n = 5650
Q2valid = 0.84  MAE = 0.47    n = 420
Charged Particle Water/Octanol Partition

  Prediction gives the log of the water/octanol partition     coefficient for charged molecules.

CSLogD  Predictor Statistics
Q2valid = 0.80  MAE = 0.52    n = 88
 

Water/Octanol

Partition Coefficient

  Prediction gives the log of the water/octanol partition     coefficient for neutral molecules.

CSLogP  Predictor Statistics
R2 = 0.89  MAE = 0.43    n = 16893
Q2 = 0.87  MAE = 0.46    n = 16893
Blood-Brain Barrier Partition Predictor

  Prediction gives the log of the blood-brain barrier     partition coefficient for neutral molecules.

CSBBB  Predictor Statistics
R2= 0.73  MAE = 0.32    n = 109
Q2valid = 93% ± binary outcome    n = 28
Plasma Protein Binding Predictor

  Prediction gives the concentration of drug that is     bound to plasma proteins expressed as a percent     fraction of the total drug concentration.

CSPB  Predictor Statistics
R2 = 0.84  MAE = 9.3    n = 345
Q2 = 91% ± 1 experimental bin    n = 345
Q2valid = 88% ± 1 experimental bin    n = 40
Ames Test Mutagenicity Predictor

  Returns a binary value prediction of the Mutagenic     Index for Ames Test  mutagenicity (AMI).

    

CSGenoTox  Predictor Statistics
Calculated AMI = 88%   n = 3036
Predicted AMI = 82%   n = 3036
Validation AMI = 83%   n = 338

The following table gives the processing speed in compounds per minute per GHz when using CSPredict to calculate from 1 to 5 Properties. Speeds are given for both Windows and LINUX operating systems.

  Windows XP Pro, 2.4 GHz, 1024 Mb RAM
No. of Properties Cpds/Min Cpds/Min/GHz Property
1 1908 795   logP
2 1840 767   logP, logD
3 1840 767   logP, logD
4 1746 728   logP, logD, logWS
5 1746 728   logP, logD, logWS, PB
       
  Linux, 1.0 GHz, 1024 Mb RAM 
1 3030 3030   logP
2 2642 2642

  logP, logD

3 2513 2513   logP, logD
4 2289 2289   logP, logD, logWS
5 2289 2289   logP, logD, logWS, PB

Seeing is Believing

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