Curator Dashboard

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

Software toolkit of computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software is designed to work with biomolecules, nanostructures, and solid-state, from quantum to classical, and all combinations, ground and excited-states, Gaussian basis functions or plane-waves, scaling from one to thousands of processors, and the properties and relativistic effects of computational chemistry problems.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Molecular modelling software package with 3D-visualization tools. It supports methods based on both molecular mechanics and quantum mechanics (using MOPAC7, and MPQC for QM). It contains geometry optimization (for MM and QM) and molecular dynamics (for MM) algorithms.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software program for semiempirical quantum chemistry for handling of biomolecules.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software program for electronic structure modeling that enables researchers to study and predict the properties of molecules and reactions under a wide range of conditions, especially those that are difficult or impossible to observe experimentally.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Software program for ab initio molecular quantum chemistry. GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. Capabilities include using nuclear gradients for automatic geometry optimization, modeling of solvent effects, computation of the energy hessian for prediction of vibrational frequencies, as well as computation of nuclear wavefunctions. The program can also compute variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Ab initio molecular modeling software program that computes an array of molecular properties such as multipole moments, polarizabilities, and electrostatic potential. It can also map reaction coordinates between reactants, products, and transition states.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, but is also file-compatible with AMBER, CHARMM, and X-PLOR.

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen

Collection of databases with standalone databases, which gives opportunity for customers to integrate the data into their internal tools and databases, as well as online databases, that are available to the customers from a dedicated website where an individual can query and export the data in the selected format. The standalone database topics include medicinal chemistry, drugs and target class based compounds. The online databases are comprised of three major compilations: GVK BIO Online Structure Activity Relation Database (GOSTAR), GVK BIO Biomarker Database (GOBIOM), and Clinical Trial Outcome Database (CTOD).

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• SciCrunch
• 10 years ago - submitted by Kristen Jensen