Curator Dashboard

Software toolbox that is used to convert, analyze, or store data from molecular modeling, chemistry, biochemistry and other related areas. This software is used to read, write, and convert into over 110 chemical file formats.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Computational chemistry related-software used for the computation management, analysis and visualisation of chemical information of any defined type. This software uses a worldwide network of databases with property descriptions, computational modules, data analysis tools, visualization servers, data type handlers and I/O modules to increase the software�s capacity extensibility.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Heuristic algorithm used to generate plausible metabolic maps from a comprehensive library of biotransformations and abiotic reactions, and prioritizes the transformations based on estimated system-specific probabilities occurrence of the transformations. The reliability of generated pathways, metabolites and maps can be assessed according to the extent that they have been supported by observed metabolic data.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software used to automate the process of accessing, analyzing and reporting scientific data. This software can be used by a person with little or no software development experience can create scientific protocols that can be executed through a variety of interfaces including: BIOVIA Web Port, other BIOVIA solutions such as BIOVIA Electronic Lab Notebook, Isentris, Chemical Registration and third-party applications such as Microsoft SharePoint. The protocols aggregate and provide immediate access to volumes of research data, they automate the scientific analysis of data and allow researchers to explore, visualize and report results.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software program to predict metabolic and degradation products of chemicals. METAPC has dictionaries on mammalian metabolism, aerobic microbial degredation, anerobic microbial degredation, and photo degredation.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software which predicts metabolic transformations related to cytochrome and flavin-containing monooxygenase mediated reactions in phase I metabolism. MetaSite uses both enzyme-substrate recognition and the chemical transformations induced by the enzyme. MetaSite provides the structure of the metabolites formed with rankings derived from the site of metabolism predictions. This software is not training set dependent, and can predict �hot spots� as well as suggest the regions that contribute most towards each one.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Open source downloadable application which contains a framework for managing and analyzing chemical compounds, as well as supports editing in 2D, processing large collections of molecules in tables, calculate various types of properties, and more cheminformatics functionality. This software also is used for the management and analysis of biological sequences (DNA, RNA, and protein), and relates the chemical structures and a target and then describes them using mathematical descriptors and models them using statistical methods. Bioclipse is equipped with a scripting language (Bioclipse Scripting Language or BSL) which can be used to automate tasks or create reusable snippets that can be shared with others,

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software design tool in retro-metabolic drug design that considers a variety of conepts such as prodrugs, soft drugs, and chemical drug-delivery systems. RetroMex predicts the structure of the retro-metabolites, collects them in compound databases, and presents the results in tree format.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software for accurate toxicity predictions in silico to identify potentially toxic chemicals during the drug development process.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software package for molecular descriptors, ADME prediction and membrane permeability prediction. These can then be used with provided chemometric tools to build statistical models.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software tool for quick and sensitive prediction of the common first-pass metabolic routes. It supports high throughput screening, a graphical interface for editing transformation rules and open knowledge bases where users can add own rules.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software tool for initial estimation of toxic symptoms of organic compounds in humans and in animals and estimating the bioavailability of the compounds by a simple but powerful model. HazardExpert Pro is capable of bioaccumulation calculation, histogram representation of the results including toxicity classification, graphical interface for editing toxic fragments and has open knowledge bases in which a user can add their own fragments.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software tool for initial estimation of the structural formula of metabolites, which might be formed by a substance in humans, animals or in plants. MetabolExpert is also capable of predicting the most common metabolic pathways in animals, exporting results to SDF and RDF format and graphical highlighting that empasizes the essence of metabolic reactions that occurred.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software tool for high-throughput toxicity prediction; it assists in the early and quick identification of toxic drug candidates. ToxAlert provides probability percentages for different toxicity endpoints such as oncogenicity, mutagenicity, teratogenicity, neurotoxicity or cell toxicity.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software program for ADME property prediction for drug development. The program uses properties such as octanol/water and water/gas log Ps and 3D molecular structure. It is capable of screening compound libraries using computed properties to filter out unlikely drug candidates.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software program for high-speed virtual screening intended for simultaneous evaluation of ADMET properties of compounds. ADMEWORKS Predictor employs a number of models to predict ADMET properties using models based on values of topological, geometric, physicochemical and substructure descriptors derived from the molecular structures.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Commercial developer of database and predictive model software tools used in chemical toxicity assessment.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software program for advanced predictive modeling of Absorption, Distribution, Metabolism, Elimination, and Toxicity (ADMET) properties of chemical substances in the human body. ADMET Predictor can estimate a number of vital ADMET properties (listed below) from molecular structures and build predictive models of new properties from user's data.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software toolkit for drug design and discovery, including plugins for in silico compound optimization, compound selection and integration into other databases.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software program for determining molecular structure and calculating chemical properties. It has a graphical interface and accurate computational models that are compatible with the iPad, iPhone and iPod Touch. When combined with the Spartan'16 Parallel Suite, this enables the first fully-functional open-ended molecular modeling environment on popular mobile technology.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen