Metabolite prediction software tools | Drug discovery data analysis
Predictions of potential metabolites based on chemical structure are becoming increasingly important in drug discovery to guide medicinal chemistry efforts that address metabolic issues and to support experimental metabolite screening and identification.
Predicts the potential metabolites of a given parent structure. SyGMa uses a set of reaction rules covering a broad range of phase 1 and phase 2 metabolism has been derived from metabolic reactions reported in the Metabolite Database to occur in humans. An empirical probability score is assigned to each rule representing the fraction of correctly predicted metabolites in the training database. This score is used to refine the rules and to rank predicted metabolites. The rule set of SyGMa covers approximately 70 % of biotransformation reactions observed in humans.
Predicts the metabolic fate of a compound in the drug discovery process or during the dispositional research phase. MetabolExpert also helps the analysis of metabolic experiments. CompuDrug's MetabolExpert is a tool for initial estimation of the structural formula of metabolites, which might be formed by a substance in humans, animals or in plants. It is a rule-based system with open architecture, in other words, the chemists, metabolism researchers, drug disposition experts and environmental managers can understand, expand, modify or optimize the data on which the metabolic structural estimation relies. The input of the structural transformation is facilitated by an easy-to-use graphical interface, and the metabolic tree graph is displayed in a way that is especially suitable for reporting.
Serves for knowledge-based estimation of the permeability of potential anti-mycobacterial compounds. MycPermCheck is an online tool based on a chemoinformatic data-mining approach. It can be applied to drug-like compounds with a molecular weight less than 500 Dalton. This tool allows procurement of permeable anti-mycobacterial compounds.
Provides a knowledge-based software that gives users accurate metabolism predictions quickly. Meteor Nexus is a cost-effective solution for that provides information for decision-making when there is little or no experimental metabolism data available. It helps to interpret data from mass spectrometry (MS) metabolism studies quickly and accurately. Furthermore, it shows predicted biotransformation and metabolite information graphically, and shows extensive supporting data from the knowledge base.
Predicts plausible pathways for microbial degradation of chemical compounds. PPS uses biotransformation rules, based on reactions found in the EAWAG-BBD database or in the scientific literature. PPS predictions are most accurate for compounds that are: (i) similar to compounds whose biodegradation pathways are reported in the scientific literature; (ii) in environments exposed to air, in moist soil or water, at moderate temperatures and pH, with no competing chemicals or toxins; and (iii) the sole source of energy, carbon, nitrogen, or other essential element for the microbes in these environments, rather than present in trace amounts. Users can choose if they will view all or only the more likely aerobic transformations. The PPS uses Chemaxon's MarvinSketch and MarvinView Java applets as plugins.
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