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