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