In the News..

01-10-2006

Chemsilico new addition to product range

Leading-edge predictors built with advanced data selection and neural net techniques utilizing hundreds of topological descriptors, in combination with new proprietary descriptors, are now available. Over 35,000 compounds were used to develop these new validated property predictors.

Chemsilico Products

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

Acid Ionization Constant Predictor

Predicts acid ionization constant (pKa) for up to 5 pKa's per compound. Our predictor recognizes 12 ioniazable centers and the software report output gives pKa group identification for each value.

CSpKa Predictor Statistics

R2 = 0.94 MAE = 0.49 n = 6392

Q2 = 0.85 MAE = 0.67 n = 6392

Q2valid = 0.83 MAE = 0.99 n = 665

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