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.
Incorporates curated information on biological effects of small molecule compounds. MetaDrug predictions rely on manually curated information about compound targets, metabolic fate, ADME properties, and therapeutic and side effects. Nearly 6,000 human proteins are covered by compound information. Every target in MetaDrug comes with protein interactions to explore biological pathways affected by the user’s compounds and network neighborhood of drug targets. OMICs data analysis capabilities provide an additional approach for solving the compound’s mechanisms of action, discovering drug efficacy biomarkers, and corroborating the hypotheses generated by classical structure-based methods.
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 metabolic transformations. MetaPrint2D-React which can make predictions concerning a wide range of reactions, is able to predict the types of transformation that can take place at ease site of metabolism, and the likely metabolite formed. MetaPrint2D-React is an experimental version of MetaPrint2D, a tool that predicts xenobiotic metabolism through data-mining and statistical analysis of known metabolic transformations reported in scientific literature. The two versions are freely available as web applications.
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.
Predicts the metabolic and degradation products of chemical compounds. Meta-PC performs an expert evaluation of the chemical structure of the query compound and does not need prior test data about the actual metabolism of the compound. Meta-PC comes with four powerful dictionaries: Mammalian Metabolism, Aerobic Microbial Biodegradation, Anaerobic Microbial Biodegradation and Photo Degradation Dictionary. By selecting a particular dictionary users can change the capabilities of Meta-PC for a more targeted use.
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.
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.