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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