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