https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 A topological descriptor combining distance and adjacency information https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 K-nearest neighbours classifier. Can select appropriate value of K based on cross-validation. https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Lipinski Rule of Five https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Number of atoms https://apps.ideaconsult.net/nanoreg1/algorithm/ MOPAC Fri Mar 29 06:35:34 EET 2024 MOPAC: optimizes 3D structure (starting structure by Balloon) https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Hydrogen Bond donors https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Builds a model with all dependencies https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Number of aromatic atoms Not So Naive Bayes: Aggregating One-Dependence Estimators doi:10.1007/s10994-005-4258-6 https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ Structure2D Fri Mar 29 06:35:34 EET 2024 Generates 2D coordinates https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Difference between atomic polarizabilities of all bonded atoms https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Chi chain descriptor Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ 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. WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Molecular Distance Edge WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 Classification: Decision rules PART https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 BCUT descriptors https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree:ISS Functional groups https://apps.ideaconsult.net/nanoreg1/algorithm/ COVERAGE_SERIALIZED Fri Mar 29 06:35:34 EET 2024 Applicability domain: Mahalanobis distance https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 MolecularWeight https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 MACCS Fingerprints https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Largest chain https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Characterizing the mass distribution of the molecule https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Prediction of logP based on the number of carbon and hetero atoms https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Topological descriptor characterizing the carbon connectivity Naive Bayes classifier https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Jaoa Gama (2004). Functional Trees. Machine Learning, Vol. 55(3), https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Hydrogen Bond acceptors https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 PubChem Fingerprints https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 The graph diameter D is defined as the largest vertex eccentricity in the graph https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Site Of Metabolism Estimator (SOME) Bioinformatics (2009) 25(10):1251-1258. https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Michael acceptors Partial Least Squares ISBN:0952866625 https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 pKa Prediction doi:10.1021/ci8001815 https://apps.ideaconsult.net/nanoreg1/algorithm/ Logistic regression Fri Mar 29 06:35:34 EET 2024 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Chi path cluster descriptor https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Principal Component Analysis https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Verhaar scheme for predicting toxicity mode of action https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Extended Cramer rules https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Benigni/Bossa rules for carcinogenicity and mutagenicity https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Eye irritation https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 MaximumDiameter https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 ZagrebIndex https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Cramer rules https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Vertex adjacency information (magnitude) https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 START biodegradation and persistence plug-in https://apps.ideaconsult.net/nanoreg1/algorithm/ Multilayer Perceptron Fri Mar 29 06:35:34 EET 2024 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 A fragment count descriptor that uses e-state fragments https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Classification: Decision table Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 TPSA descriptor https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 DMNBtext: Discriminative Multinomial Naive Bayes classifier WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Calls a remote service https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Revised Cramer Decision Tree Least median squared linear regression. ISBN-13:978-0471488552 Fri Mar 29 06:35:34 EET 2024 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ Hidden Naive Bayes doi:10.1109/TKDE.2008.234 https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 Structure quality workflow https://apps.ideaconsult.net/nanoreg1/algorithm/ COVERAGE_SERIALIZED Fri Mar 29 06:35:34 EET 2024 Applicability domain: Fingerprints, Missing fragments https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: ILSI/Kroes decision tree for TTC https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Protein binding https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 WEKA Bayes Network learning using various search algorithms and quality measures. https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Skin irritation https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 CrossSectionalDiameter https://apps.ideaconsult.net/nanoreg1/algorithm/ COVERAGE_SERIALIZED Fri Mar 29 06:35:34 EET 2024 Applicability domain: Fingerprints, Tanimoto distance to a consensus fingerprints https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Wiener Path number and Wiener Polarity Number https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Largest Pi system Classification: Decision tree J48 WEKA Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Fragment complexity https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 Generate InChI https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 InChI 1.03 https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 EState Fingerprints https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Volume descriptor. https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Replaces the current structure with the preferred one Pace Regression http://hdl.handle.net/10289/2131 WEKA Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ https://apps.ideaconsult.net/nanoreg1/algorithm/ COVERAGE_SERIALIZED Fri Mar 29 06:35:34 EET 2024 Applicability domain: Cityblock distance https://apps.ideaconsult.net/nanoreg1/algorithm/ COVERAGE_SERIALIZED Fri Mar 29 06:35:34 EET 2024 Applicability domain: PCA ranges https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Find https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 DRAGON6 descriptors https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Number of aromatic bonds https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Chi path descriptor https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Number of atoms in the longest aliphatic chain https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Moment of inertia and radius of gyration https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Number of rotatable bonds https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Verhaar scheme (modified) for predicting toxicity mode of action WEKA Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ A Library for Large Linear Classification Voted Perceptron algorithm doi:10.1023/A:1007662407062 Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Clustering: k-means SMO: Sequential Minimal Optimization algorithm for training a Support Vector classifier https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 WEKA Winnow and Balanced Winnow algorithms doi:10.1007/BF00116827 Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ Constructs random forest. doi:10.1023/A:1010933404324 https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Saturation Checker verifier https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 Generate fingerprints https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Tautomers generator https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 SmartCYP: Cytochrome P450-Mediated Drug Metabolism https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 FMF descriptor characterizing complexity of a molecule. https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Sleeps for 'delay' milliseconds, returns 'dataset_uri' or 'model_uri', specified on input. For testing purposes https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: DNA binding https://apps.ideaconsult.net/nanoreg1/algorithm/ WWW_FORM Fri Mar 29 06:35:34 EET 2024 Human experts input https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Number of pathways and assays in OpenPhacts https://apps.ideaconsult.net/nanoreg1/algorithm/ COVERAGE_SERIALIZED Fri Mar 29 06:35:34 EET 2024 Applicability domain: nonparametric density estimation https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 CPSA descriptor https://apps.ideaconsult.net/nanoreg1/algorithm/ MOPAC Fri Mar 29 06:35:34 EET 2024 MOPAC: optimizes 3D structure (starting structure by OpenBabel) https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 WHIM descriptors https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Atomic polarizabilities https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 ATS autocorrelation descriptor charge https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 ALogP https://apps.ideaconsult.net/nanoreg1/algorithm/ COVERAGE_SERIALIZED Fri Mar 29 06:35:34 EET 2024 Applicability domain: Euclidean distance Bayesian Logistic Regression. doi:10.1198/004017007000000245 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 Generate SMARTS accelerator data https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Reports the fraction of sp3 carbons to sp2 carbons https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: In vitro mutagenicity (Ames test) alerts by ISS https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 Generate structure keys https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 The number of basic groups. https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Chi cluster descriptor https://apps.ideaconsult.net/nanoreg1/algorithm/ COVERAGE_SERIALIZED Fri Mar 29 06:35:34 EET 2024 Applicability domain: Leverage https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Evaluates length over breadth descriptors https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Number of bonds https://apps.ideaconsult.net/nanoreg1/algorithm/ WWW_FORM Fri Mar 29 06:35:34 EET 2024 VEGA models https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 ATS autocorrelation descriptor mass https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 OECD Categories https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Extended Fingerprints https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 Generate atomenvironments https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Multinomial Naive Bayes classifier Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ MOPAC Fri Mar 29 06:35:34 EET 2024 MOPAC: optimizes 3D structure https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Substructure Fingerprints https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 The number of acidic groups. https://apps.ideaconsult.net/nanoreg1/algorithm/ Fri Mar 29 06:35:34 EET 2024 Isotonic Regression WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Petitjean shape indices https://apps.ideaconsult.net/nanoreg1/algorithm/ Regression: Linear regression WEKA Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Number of each amino acid in an atom container https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 SizeDiameter https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 ATS autocorrelation descriptor polarizability https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Structure Alerts for the in vivo micronucleus assay in rodents https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Kekulization verifier https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Weighted path descriptors (Randic) characterizing molecular branching. https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Hybridization Fingerprints https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 XLogP https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 MOPAC descriptors (Energy, EHOMO, ELUMO,etc.) https://apps.ideaconsult.net/nanoreg1/algorithm/ SMOreg: Sequential Minimal Optimization algorithm for training a Support Vector regression Fri Mar 29 06:35:34 EET 2024 WEKA https://apps.ideaconsult.net/nanoreg1/algorithm/ JAVA_CLASS Fri Mar 29 06:35:34 EET 2024 ToxTree: Skin sensitisation alerts (M. Cronin) https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 AtomTypes verifier https://apps.ideaconsult.net/nanoreg1/algorithm/ WEKA Fri Mar 29 06:35:34 EET 2024 Kier and Hall kappa molecular shape indices WEKA Fri Mar 29 06:35:34 EET 2024 https://apps.ideaconsult.net/nanoreg1/algorithm/ Radial Basis Function network