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