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Sites of metabolism prediction software tools | Drug metabolism

The cytochrome P450s (CYPs) are a family of heme-thiolate proteins that metabolize ∼90% of FDA-approved drugs (Nebert and Russell, 2002). Most CYPs are ‘regioselective’, strongly favouring the oxidation of certain sites of metabolism…
RS-WebPredictor
Web

RS-WebPredictor

A publicly available server for fast web-based prediction of cytochrome P450…

A publicly available server for fast web-based prediction of cytochrome P450 (CYP)-mediated metabolism on user-submitted molecules. RS-WebPredictor predicts site of metabolism for nine isozymes, and…

SOMP
Web

SOMP Site Of Metabolism Prediction

A freely available web-server SOMP to predict the sites of metabolism (SOM)…

A freely available web-server SOMP to predict the sites of metabolism (SOM) based on the structural formula of chemicals has been developed. It is based on the analyses of “structure-SOM”…

RA
Web

RA Reacting Atom

Provides a method implemented as a freely available web service. RA is a…

Provides a method implemented as a freely available web service. RA is a web-application for in silico prediction of reacting atoms. Prediction of sites of transformation for drug-like compounds for…

CypScore
Desktop

CypScore

Consists of multiple models for the most important P450 oxidation reactions…

Consists of multiple models for the most important P450 oxidation reactions such as aliphatic hydroxylation, N-dealkylation, O-dealkylation, aromatic hydroxylation, double bond oxidation,…

SOM Prediction
Web

SOM Prediction Sites Of Metabolism Prediction

A computational protocol which comprises docking of ligands to heme-containing…

A computational protocol which comprises docking of ligands to heme-containing CYPs. SOM Prediction also offers prediction of binding energies through a newly developed scoring function, followed by…

MetaSite
Desktop

MetaSite

Predicts metabolic transformations related to cytochrome and flavin-containing…

Predicts metabolic transformations related to cytochrome and flavin-containing monooxygenase (FMO) mediated reactions in phase I metabolism. MetaSite is a computational procedure that considers both…

SMARTCyp
Web

SMARTCyp

Predicts the sites in molecules that are most liable to cytochrome P450…

Predicts the sites in molecules that are most liable to cytochrome P450 mediated metabolism. It has been shown to be applicable to metabolism by the isoforms 1A2, 2A6, 2B6, 2C8, 2C19, 2E1, and 3A4…

FAME
Desktop

FAME FAst Metabolizer

Provides models allowing to predict sites of metabolism. FAME is a machine…

Provides models allowing to predict sites of metabolism. FAME is a machine learning method that relies on descriptors based on 2D representation of a molecule and uses a random forest (RF) model to…

MetaPrint2D
Web

MetaPrint2D

Predicts xenobiotic metabolism through data-mining and statistical analysis of…

Predicts xenobiotic metabolism through data-mining and statistical analysis of known metabolic transformations. Two versions of the tool are available: MetaPrint2D (which predicts sites of phase I…

StarDrop P450…
Desktop

StarDrop P450 metabolism prediction module

Predicts the regioselectivity of metabolism by seven of the major drug…

Predicts the regioselectivity of metabolism by seven of the major drug metabolising isoforms of Cytochrome P450 enzymes. StarDrop P450 metabolism prediction module identifies the sites at which…

ACD/Percepta…
Web
Desktop

ACD/Percepta Platform

Offers a uniform interface for the prediction of ADME (Absorption,…

Offers a uniform interface for the prediction of ADME (Absorption, Distribution, Metabolism, and Excretion), toxicological, and physicochemical property endpoints. ACD/Percepta Platform investigates…

ADMET Predictor
Desktop

ADMET Predictor

Predicts over 140 properties including solubility, logP, pKa, sites of CYP…

Predicts over 140 properties including solubility, logP, pKa, sites of CYP metabolism, and Ames mutagenicity. ADMET Predictor is state of the art ADMET property prediction software. The ADMET…

QikProp
Desktop

QikProp

Provides equally accurate results in predicting properties for molecules with…

Provides equally accurate results in predicting properties for molecules with novel scaffolds as for analogs of well-known drugs. QikProp facilitates decisions about a molecule's suitability…

MEXAlert
Desktop

MEXAlert

Predicts first pass metabolic pathways by quickly identifying sites on the…

Predicts first pass metabolic pathways by quickly identifying sites on the molecule where Phase II metabolic transformations (in other words, conjugation) may occur. MEXAlert was developed to be an…

SOMEViz
Web

SOMEViz

Predicts and visualizes human cytochromes P450 (CYP450)-mediated sites of…

Predicts and visualizes human cytochromes P450 (CYP450)-mediated sites of metabolism (SOM) of a molecule, on the basis of a previously reported model. SOMEViz provides an access for predicting SOM of…

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