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