Search Results for "molecules" - Page 4
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Showing 122 open source projects for "molecules"
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QSAR Qualitative Validation
Qualitative validation of QSAR models
The purpose of this program is to verify the ability of the QSAR/Pharmacophore model to distinguish significantly between the two classes (i.e. active and inactive molecules). It is based on calculation of different qualitative validation parameters such as sensitivity, specificity, precision, accuracy, and F-measure. -
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FluoJ
Fluorescence microscopy image analysis tool
Fluorescence microscopy became a common tool in cell and molecular biology. Image analysis of fluorescent molecules provides key information about the location, interactions, and dynamic behavior of target molecules. Usually user needs to recognize, characterize and classify particles, and in many cases to do statistical inferences from data collected. FluoJ is a software tool to automate many of these steps. We used it to measure sperm quality, cells movement, virus infection in plants... -
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partitioning
The role of spatial partitioning in biochemical signaling.
This site hosts code investigating the role of spatial partitioning in biochemical signaling. We consider a network motif that is ubiquitous in membrane signaling. We numerically implement the exact solution to a stochastic model of the motif. We also simulate diffusion and reactions of molecules explicitly on a two-dimensional lattice. -
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This software has been designed to estimate the conformational entropy of single molecules from extended molecular trajectories.
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TreeLiker
TreeLiker is a collection of fast algorithms for working with complex
TreeLiker is a collection of fast algorithms for working with complex structured data in relational form. The data can, for example, describe large organic molecules such as proteins or groups of individuals such as social networks or predator-prey networks etc. The algorithms included in TreeLiker are unique in that, in principle, they are able to search given sets of relational patterns exhaustively, thus guaranteeing that if some good pattern capturing an important feature of the problem... -
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MetCore
Metabolomics Bioinformatics Tools
...-mass spectrometry (LC-MS), and comprehensive two-dimensional gas chromatography-mass spectrometry (GCxGC/TOF-MS). Each type of analysis affords limited analyte coverage of molecules present in a patient sample and therefore provides only a partial molecular profile for an individual patient. These diverse analytical data must be integrated with advanced bioinformatics methods for accurate evaluation of health and detection of disease susceptibility. -
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convert2orcazmatrix
Python script that converts regular zmatrix to orca-zmatrix format.
Since I use GUI tools which only save the molecules to regular zmatrix format. I created a script that would convert the regular format to the special orca format. It is written in python and can be used like this. usage: convert2orcazmatrix.py [-h] -i INPUTFILE [-o OUTPUTFILE] -
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TrajLab
MATLAB based programs for trajectory simulations of molecules
TrajLab (which stands for TRAJectory LABoratory) consists of two sets of MATLAB program packages. While subproject MolDynSim deals with generation of molecular trajectories (and other aspects of molecular simulation), subproject MetaStable is dedicated to the analysis of molecular trajectories by detecting metastable conformations (as well as other analysis techniques). Note that each of the two sub-projects has its own SVN repository, wiki, tracker, etc: Probably TrajLab is the first... -
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ChEMBLspace
ChEMBLSpace explores the target-ligand network based on ChEMBL data.
.... The molecules that meet the created activity profile are displayed within the application and the full collection can be saved as an SD file. See publication page: http://bioinformatics.oxfordjournals.org/content/29/4/523 -
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NLOPredict is a nonlinear optical prediction and data analysis tool. Nonlinear optical measurements can yield information about the structure of crystals, and orientation of molecules at surfaces and interfaces.
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GuiTope
Identifies significant regions in proteins from peptide selections.
Random-sequence peptide libraries are a commonly used tool to identify novel ligands for binding antibodies, other proteins, and small molecules. It is often of interest to compare the selected peptide sequences to the natural protein binding partners to infer the exact binding site or the importance of particular residues. GuiTope provides a convenient method for comparing selected peptide sequences to protein sequences, including flexible alignment parameters, novel alignment features... -
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ChemAzTech is a Web chemistry software (for Linux server) connected to a MySQL database (L.A.M.P. software) which is storing molecules. Manage your chemical database, with product's properties. Draw, edit molecules and record it !
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MIPGen
Simple Molecular Interaction Potential Generator in Python
Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... For more information on dependencies and usage, please read the Documentation. Users are welcome... -
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This software is developed by Kalidas (http://openwetware.org/wiki/Kalidas_Y) as part of his Ph.D. thesis. The method enables alignment of ligand molecules considered molecular graphs. It is useful in the domain of drug discovery and bioinformatics.
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PocketDepth helps determine binding grooves for protein molecules. Applicable in Bioinformatics and Drug discovery. Literature - http://www.ncbi.nlm.nih.gov/pubmed/17949996 Author's thesis - http://openwetware.org/wiki/Kalidas_Y
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JTHERGAS (a JAVA implementation of THERGAS) estimates thermodynamic information from two dimensional graphical representations of molecules and radicals based on the Benson additivity method.
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An editor for small organic molecules, written in C using gtk+. It can read and write SMILES and cml and can save to dia's file format. It is suitable for creating chemical molecule diagrams for lower level chemistry/ochem lab reports.
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Disco (DIStribution of COnformations) is a software package for the estimation of solution conformations of organic molecules. It is rewritten form of NAMFIS method and can be used with the input files generated by Janocchio.
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FRASS is developed for RNA Structure Comparison. It allows one to compare the 3D structures of two RNA molecules and to scan a database containing all the known RNA 3D structures against a single query.
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This is an implementation of the adaptive biasing force method (ABF) in NAMD. The code for ABF was developed by Eric Darve, Stanford University. ABF is a method created by E. Darve and A. Pohorille to calculate the free energy of bio-molecules.
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3DMolvis is a tool designed to make easy learning of basic structure and function of biological molecules.
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The Chemical Structures Project is a set of 3D structures of molecules in CML format. Each file contains also some physical properties, which can be access using a web browser or a CML file reader.
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Analyzes water molecules in the protein data bank file to look for polygonal water structures by looking for H-bond connections. GUI with automatic statistics, and PDB polygon drawer for viewing in Coot (Separate x-ray modelling software) included.
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Quantum Monte Carlo algorithms expressed in Python. This code calculates electronic properties of atoms and molecules from first principles.