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