START biodegradation and persistence plug-in
ToxTree: Verhaar scheme (modified) for predicting toxicity mode of action
Winnow and Balanced Winnow algorithms doi:10.1007/BF00116827
Voted Perceptron algorithm doi:10.1023/A:1007662407062
Constructs random forest. doi:10.1023/A:1010933404324
Sleeps for 'delay' milliseconds, returns 'dataset_uri' or 'model_uri', specified on input. For testing purposes
Pace Regression http://hdl.handle.net/10289/2131
SmartCYP: Cytochrome P450-Mediated Drug Metabolism
ToxTree: Structure Alerts for the in vivo micronucleus assay in rodents
DMNBtext: Discriminative Multinomial Naive Bayes classifier
FMF descriptor characterizing complexity of a molecule.
Wiener Path number and Wiener Polarity Number
Number of atoms in the longest aliphatic chain
Evaluates length over breadth descriptors
Weighted path descriptors (Randic) characterizing molecular branching.
Applicability domain: Fingerprints, Missing fragments
Replaces the current structure with the preferred one
ToxTree: ILSI/Kroes decision tree for TTC
ToxTree: Verhaar scheme for predicting toxicity mode of action
A fragment count descriptor that uses e-state fragments
MOPAC descriptors (Energy, EHOMO, ELUMO,etc.)
Jaoa Gama (2004). Functional Trees. Machine Learning, Vol. 55(3),
IB1-type classifier. Uses a simple distance measure to find the training instance closest to the given test instance, and predicts the same class as this training instance.
K-nearest neighbours classifier. Can select appropriate value of K based on cross-validation.
MOPAC: optimizes 3D structure (starting structure by Balloon)
SMOreg: Sequential Minimal Optimization algorithm for training a Support Vector regression
Applicability domain: Fingerprints, Tanimoto distance to a consensus fingerprints
Bayes Network learning using various search algorithms and quality measures.
Least median squared linear regression. ISBN-13:978-0471488552
ToxTree: Benigni/Bossa rules for carcinogenicity and mutagenicity
Bayesian Logistic Regression. doi:10.1198/004017007000000245
SMO: Sequential Minimal Optimization algorithm for training a Support Vector classifier
Characterizing the mass distribution of the molecule
ATS autocorrelation descriptor polarizability
Site Of Metabolism Estimator (SOME) Bioinformatics (2009) 25(10):1251-1258.
The graph diameter D is defined as the largest vertex eccentricity in the graph
Applicability domain: Euclidean distance
A topological descriptor combining distance and adjacency information
Hidden Naive Bayes doi:10.1109/TKDE.2008.234
ToxTree: In vitro mutagenicity (Ames test) alerts by ISS
Not So Naive Bayes: Aggregating One-Dependence Estimators doi:10.1007/s10994-005-4258-6
Kier and Hall kappa molecular shape indices
Number of pathways and assays in OpenPhacts
Difference between atomic polarizabilities of all bonded atoms
MOPAC: optimizes 3D structure (starting structure by OpenBabel)
Vertex adjacency information (magnitude)
Topological descriptor characterizing the carbon connectivity
A Library for Large Linear Classification
Applicability domain: Mahalanobis distance
Applicability domain: Cityblock distance
Reports the fraction of sp3 carbons to sp2 carbons
ToxTree: Skin sensitisation alerts (M. Cronin)
Applicability domain: nonparametric density estimation
Moment of inertia and radius of gyration
Number of each amino acid in an atom container
Prediction of logP based on the number of carbon and hetero atoms