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    حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    شاطر

    دكتوره سمر
    عضوا دائم
    عضوا دائم

    عدد المساهمات : 56
    تاريخ التسجيل : 22/11/2009

    حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف دكتوره سمر في 03/01/10, 07:07 pm

    Molecular Modeling Pro

    This advanced molecular modeling program is the result of over 20 years of development at a major chemical company. Molecular Modeling Pro has most of the advanced features available in expensive PC-based molecular modeling programs and more! It probably has the most physical property calculations from structure of any program sold for the PC.

    Molecules are easily constructed with your mouse and pull-down menus. The program can display molecules as wire frame, ball and stick, spheres and dot surface models. Up to 5000 atoms and 40 molecules can be displayed on the screen at a time and minimized using the MOLY minimizer. In addition, for those with WIN 95/98 or WIN NT an MM2 minimizer and minimization with MOPAC 6.0 is also included. The AMBER minimizer in ChemSite Pro is also accessible from within MMP (requires ChemSite Pro). Routines for conformational analysis are also included.

    The Molecular Modeling Pro program is:

    * physical property estimation program
    * 3-D chemical structure drawing program
    * chemical data base creation program (used with the companion Molecular Analysis Pro program)
    * molecular graphics modeling tool
    * reaction/mixture editor
    * computer slide show maker
    * batch structure printing program
    * an unsophisticated structural/reaction searching program
    * program capable of converting connection table formats between MOLfiles and MACROMODEL files

    I am going give you a list calculations that can be made by this software below. This software is really amazing for QSAR studies.


    Mass, size

    * Molecular weight
    * Van der Waals volume (calculated with geometry)
    * Molar volume (van Krevelen type method)
    * Surface area (calculated with geometry)
    * Lenth, width, depth (current, maximum and minimum calculated by geometry)
    * Density (proprietary method for small molecules)
    * Mass Percent



    Partition coefficients, hydrophobicity, solubility etc:

    * Log water octanol partition coefficient (4 methods, Fragment addition generally following the methods of Hansch and Leo, atom based generally following Ghose and Crippen, charge and atom based, and Q Log P after N. Bodor and P. Buchwald, J. Phys. Chem. B, 1997, 101: 3404-3412)
    * HLB (hydrophilic lipophilic balance, proprietary method)
    * Hydrophilic surface area (proprietary method)
    * Percent hydrophilic surface area (proprietary method)
    * Polar surface area
    * Hydration number
    * Water solubility
    * Olive oil gas partition coefficient

    Properties used in QSAR

    * Sterimol properties (L1, B1, B2, B3, B4, B5 and 3 more)
    * Hammett Sigma (sigma para, meta, sigma induction (SIND), sigma star)(proprietary method)
    * MR (molar refractivity after Ghose and Crippen)

    Dipole moment and other charge related properties

    * Dipole moment (Modified methods based on Del Re method: G. Del Re, J. Chem. Soc. 4031 (1958); D. Poland and H.A. Scheraga, Biochemistry 6: 3791 (1967); Coefficients modified in MAP 4.0 to take into account pi contributions ; PEOE method: J. Gasteiger and M. Marsili, Tetrahedron 36:3219 (1980); MPEOE (DQP) method: K.T. No, J.A. Grant and H.A. Scheraga, J. Phys. Chem. 94:4732 (1990) and K.T. No, J.A. Grant, M.S. Jhou and H.A. Scheraga, J. Phys. Chem. 94: 4740 (1990); J.M. Park, K.T. No, M.S. Jhou and H.A. Scheraga, J. Comp. Chem. 14:1482 (1993). Semi-empirical Quantum Mechanics methods in CNDO and MOPAC are alternative methods used by MMP to calculate dipole moment.
    * Partial charge (many methods - see Dipole moment)
    * HOMO/LUMO (via CNDO or MOPAC)
    * Hydrogen bond acceptor and donor from charge calculations

    Connectivity indices

    * Randic, Hall, Kier type connectivity indices 0-4
    * Randic, Hall, Kier type valence indices 0-4
    * Kier type Kappa shape index 2
    * Wiener index
    * Chemically Intuitive Molecular Index (F. Burden, Quant. Struct.-Act.Relat. 16:309-314 (1997))

    Thermodynamics

    * Critical temperature, pressure and volume (after Joback and Reid)
    * Normal boiling and freezing point (after Joback and Reid)
    * Enthalpy of formation, ideal gas at 298 K (after Joback and Reid)
    * Gibbs energy of formation, ideal gas, unit fugacity at 298 K
    * Enthalpy of vaporization at the boiling point (after Joback and Reid)
    * Enthalpy of vaporization at the boiling point (after Joback and Reid)
    * Enthalpy of fusion (after Joback and Reid)
    * Liquid viscosity (after Joback and Reid)
    * Heat capacity, ideal gas (after Joback and Reid)
    * Effective number of torsional bonds (tau) (after S. Yalkowsky et.al.)
    * Hydrogen Bond Number (after S. Yalkowsky et.al.)
    * Entropy of boiling (after S. Yalkowsky et.al.)
    * Effective number of torsional bonds (tau) (after S. Yalkowsky et.al.)
    * Heat capacity change on boiling (after S. Yalkowsky et.al.)
    * Vapor pressure (after S. Yalkowsky et.al.)
    * Vapor pressure (after The Handbook of Chemical Property Estimation Methods)
    * Boiling point (after The Handbook of Chemical Property Estimation Methods)
    * Parachor (after The Handbook of Chemical Property Estimation Methods)
    * More properties are available through the MOPAC program included., such as heat of formation, ionization potential and many more.

    Polymer and Surfactant properties:

    * Solubility parameter
    * 3-D solubility parameters (dispersion, polarity and hydrogen bonding)
    * Water content of polymers at different relative humidities
    * Melt transition temperature
    * Glass transition temperature
    * Chain length (van Krevelen Z)
    * Surface tension of liquids
    * Surface tension in water
    * Molecular weight, molar volume, van der Waals volume, surface area (listed above)
    * HLB, hydrophilic surface area, % hydrophilic surface area (listed above)

    Write a response to see the links


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    Chemcraft

    Chemcraft is a graphical program for working with quantum chemistry computations. It is a convenient tool for visualization of computed results and preparing new jobs for the calculation. Chemcraft is mainly developed as a graphical user interface for Gamess and Gaussian program packages.

    For working with other formats of calculations, the possibility to import/export coordinates of atoms in text format can be easily used. Chemcraft does not perform its own calculations, but can significantly facilitate the use of widespread quantum chemistry packages. Chemcraft works under Windows and Linux (but the Linux version has some disadvantages).


    The main capabilities of the program include:

    * Rendering 3-dimensional pictures of molecules by atomic coordinates with the possibility to examine or modify any geometrical parameter in the molecule (distance, angle);
    * Visualization of Gamess, Gaussian, NWChem, ADF, Molpro, Dalton, Jaguar, Orca output files: representation of individual geometries from the file (optimized structure, geometry at each optimization step, etc), animation of vibrational modes, graphicalrepresentation of gradient (forces on nucleus), visualization of molecular orbitals in the form of isosurfaces or colored planes, visualization of vibrational or electronic (e.g. TDDFT) spectra, possibility to show SCF convergence graph, and some other features;
    * Different tools for constructing molecules and modifying molecular geometry: using standard molecular fragments, "dragging" atoms or fragments on the molecule's image, utility for setting a point group, and other possibilities;
    * Producing publication-ready images of molecules in customizable display modes, containing required designations (labels, lines, etc);
    * Some additional utilities for preparing input files: visual construction of Z-matrixes, automatic generation of input files with non-standard basis sets, converting MOs read from an output file into the format of input file.

    The program combines advanced graphical user interface and wholesome features designed for practical use. Chemcraft provides very detailed structured visualization of output files, based on dividing a file into separate elements and presenting them in hierarchical multi-level list; this feature allows one to easily analyze complicated files, such as scan jobs, IRC jobs, or multi-jobcalculations. The graphical engine of Chemcraft does not require any hardware acceleration.

    Write a response to see the links


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    HyperChem V8.0
    [img][/img]
    HyperChem is a sophisticated molecular modeling environment that is known for its quality, flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical calculations, molecular mechanics, and dynamics, HyperChem puts moremolecular modeling tools at your fingertips than any other Windows program.


    HyperChem 8 has been prepared to provide reliable computation in this new environment. In some cases, however, manufacturers’ graphics drivers (OpenGL drivers) have not proved to yet be up to the earlier standards of Windows XP. Where problems have been seen, installation of a new driver from the graphics card manufacturer has often eliminated any problem. To use HyperChem effectively, one should have a good graphics card and a compatible newer driver. Any graphics hardware should be sufficient to run HyperChem. However, inexpensive machines will often have graphics hardware, included on the motherboard, that results in relatively slow manipulation of large molecules, compared to that with a modern 3rd-partygraphics card.

    Third-Party Interfaces
    New Batch Capabilities
    Universal Use of Double Precision
    Undo and Redo Capabilities for Model Building
    Easy Access to Molecules via a Recent File List
    Geometric Measurement Involving Points, Lines, and Planes
    A Chemical Substituent Operation
    Revised Toolbar with Easier Access to Model Building
    Calculation of Entropies and Free Energies
    Calculation of Heat Capacities
    Calculation of Zero-Point Energies
    Computation of Rate Constants
    Computation of Equilibrium Constants
    New Semi-empirical Method, RM1
    Further Capabilities for MP2 Perturbation Energies
    Separation of Configuration Interaction from Single Points
    Display of Line Width Envelopes for IR and UV Spectra
    Separation of MM-QM Capabilities from Current Selection

    Write a response to see the links

    ]

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    CHEMIX School v3.50

    CHEMIX School is an educational tool for learning chemistry. It is geared toward college-level chemistry, but is also appropriate for high-school students, chemists, and teachers. It is equipped with a periodic table containing history, 19 physical properties + number of stable isotopes, abundance, atomic mass, spin, resonance frequencies, relative receptivity, magnetic moment, quadropole moment and magnetogyric ratio for all stable isotopes.

    Also included are physical properties of more than 2500 unstable isotopes such as: atomic mass, half-life, decay modes, decay energy, particle energy, particle intensities,spin and magnetic moment including decay trees for 600 decays. It is also equipped with a molecular 3-D viewer, calculator, curve fit, function plot, data manipulation, derivatives, definite integrals for one and two funcions, ternary phase diagram plotter, binary phase diagram plotter, trend plots of physical/chemical properties of the elements, spline interpolation, conversion table (temperature, pressure, energy, power, lenght and mass), solubility chart for inorganic compunds used in inorganic analysis, dictionary, and advanced calculators for molecules (Mol, mass and mass%), thermochemistry , electrochemistry, weak acid/base/buffers, acid-base indicators table, solubility (Ksp) and common ion effect calculator, gas equations, spectroscopy assignment tool (NMR H[1] C[13], IR and MS) and stoichiometry (chemical equation balancer that also balances chemical equations containing free electrons). Ability to insert colors and angled text in graphics. Hi resolution print and copy to clipoard. Chemistry lessons and problems are included. Both english and norwegian versions are available. Software for chemistry students (high schools, colleges) and chemists. Write and balance chemical equations interactive. Learn about elements, symbols, periodic table, weak acid and base, solubility product, nmr spectroscopy, ir spectroscopy, mass spectrometry, thermochemistry, electrochemistry, curve fitting, conversions, 3d viewer, symbols, atoms, formulas, elements, isotopes and more.

    Write a response to see the links



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    Chemical Reagent Calculator v2.0

    This is a tool assisting laboratory technicians and scientists in preparing chemical reagents and solutions.
    This program will calculate & instruct you in how to prepare.....

    1. Molar solutions, by using built in atomic weights.

    2. Percentage solutions from stock solutions.

    3. Anhydrous solutions.

    You can print out the instructions for your desired solution, as well as a label to fix to your preparation. You will find the program extremely simple to use with minimal training required. Making solutions has never been easier!

    Write a response to see the links


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    ACDLabs/Chemsketch Pro Version 10
    .

    2. Open serial.txt
    3. copy the key
    4. open register.exe
    5. Add New Key.

    Download:

    Write a response to see the links




    ----------------------------------------------------------------------------------------------
    ACDLabs/ChemSketch Pro Version 6
    Advanced Chemistry Development, Inc., (ACD/Labs) is a chemistry software company offering solutions that truly integrate chemical structures with analytical chemistry information to produce ChemAnalytics®. ACD/Labs creates innovative software packages that aid chemical research scientists worldwide with spectroscopic validation of structures, elucidation of unknown substances, chromatographic separation, medicinal chemistry, preformulation of novel drug agents, systematic nomenclature generation, and chemical patenting and publication. Combined, ACD/Labs' solutions create an analytical informatics system that provides dramatic feed-forward effects on the chemical and pharmaceutical research process. Founded in 1994, and headquartered in Toronto, Canada, ACD/Labs employs a team of over 145 dedicated individuals whose continual efforts carry ACD/Labs' innovative technologies into pharmaceutical, biotech, chemical, and materials companies throughout the world. Information aboutAdvanced Chemistry Development and its products is available at [ندعوك للتسجيل في المنتدى أو التعريف بنفسك لمعاينة هذا الرابط]

    Write a response to see the links




    -----------------------------------------------------------------------------------------------------

    Molecular Operating Environment 2008.10
    Pharmacophore Discovery
    ~~~~~~~~~~~~~~~~~~~~~~~~~
    Scaffold Replacement
    Pharmacophore Elucidation
    Pharmacophore Search
    High Throughput Conformational Analysis
    Pharmacophore Query Editor
    Pharmacophore Consensus

    Protein Modeling & Bioinformatics
    ~~~~~~~~~~~~~~~~~~~~~~~~~
    Protein Structure & Family Databases
    Fold Identification
    Structural Family Analysis
    Mutation & Rotamer Exploration
    Multiple Alignment
    Homology Modeling
    Structural Quality Assessment

    Medicinal Chemistry Applications
    ~~~~~~~~~~~~~~~~~~~~~~~~~
    MOE/web
    LigX : Ligand Explorer
    Ligand:Protein Interaction Diagrams
    Molecular Surfaces and Maps
    Scaffold Replacement
    Molecular Descriptors
    Flexible Alignment of Small Molecules

    Molecular Modeling & Simulations
    ~~~~~~~~~~~~~~~~~~~~~~~~~
    Builders & Data Import/Export
    Molecular Mechanics & Dynamics
    Implicit Solvent Electrostatics
    Conformational Analysis
    Flexible Alignment of Small Molecules
    Diffraction Simulation
    Quantum Calculations

    Structure-Based Design
    ~~~~~~~~~~~~~~~~~~~~~~~~~
    Active Site Detection
    Ligand:Protein Interaction Diagrams
    Molecular Surfaces and Maps
    Protonate3D
    Ligand-Receptor Docking
    Multi-Fragment Search
    LigX : Ligand Explorer

    Cheminformatics & QSAR
    ~~~~~~~~~~~~~~~~~~~~~~~~~
    SD Pipeline Command Line Tools
    Tautomer and Titration Enumeration
    Molecular Descriptors
    Similarity, Diversity & Fingerprints
    High Throughput Conformational Search
    QSAR/QSPR Predictive Modeling
    Consensus Modeling

    High Throughput Discovery
    ~~~~~~~~~~~~~~~~~~~~~~~~~
    VSA Descriptors
    HTS-Binary QSAR
    Focused Combinatorial Library Design
    Diverse Combinatorial Library Design
    Combinatorial Library Enumeration
    RECAP Analysis and Synthesis

    Methods Development & Deployment
    ~~~~~~~~~~~~~~~~~~~~~~~~~
    Scientific Vector Language (SVL)
    Background Computing
    Cluster Computing
    Computer Platforms
    Java Subsystem
    MOE/web

    Write a response to see the links






    d-forum
    مشرف عام المنتدى

    عدد المساهمات : 1204
    تاريخ التسجيل : 28/10/2009
    العمر : 41

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف d-forum في 03/01/10, 07:46 pm

    بارك الله بك على الموضوع الاكثر من رائع
    مواضيعك دائما مهمه ونادره
    الموضوع مثبت لاهميته



    [ندعوك للتسجيل في المنتدى أو التعريف بنفسك لمعاينة هذا الرابط]

    waseemsayeh
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    تاريخ التسجيل : 05/01/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف waseemsayeh في 05/01/10, 01:38 pm

    thanxs

    hatem hussein
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    عدد المساهمات : 2
    تاريخ التسجيل : 12/03/2010

    very intersting

    مُساهمة من طرف hatem hussein في 12/03/10, 05:42 am

    Doctor Forum كتب:
    بارك الله بك على الموضوع الاكثر من رائع
    مواضيعك دائما مهمه ونادره
    الموضوع مثبت لاهمي

    thankasssssssssssssssssssss
    ته

    almontaser
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    تاريخ التسجيل : 04/04/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف almontaser في 04/04/10, 11:55 pm

    thanks prother and i wish all success in ur live keep it up

    kimooo777
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    تاريخ التسجيل : 18/05/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف kimooo777 في 18/05/10, 03:46 pm

    thnxxxx

    alharethhamzah
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    تاريخ التسجيل : 25/05/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف alharethhamzah في 25/05/10, 08:23 am

    الله يجزيك الخير

    dr_pepo
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    تاريخ التسجيل : 13/06/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف dr_pepo في 15/06/10, 02:29 am

    thnxxxxxxxxxxxxxx alot

    hanaahashem
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    تاريخ التسجيل : 14/07/2010

    شكرا

    مُساهمة من طرف hanaahashem في 14/07/10, 10:44 pm

    thanks a lot for this collection

    ciroe666
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    تاريخ التسجيل : 02/08/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف ciroe666 في 02/08/10, 03:15 am

    thaks nice aport

    mohamedryrs
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    تاريخ التسجيل : 15/10/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف mohamedryrs في 20/10/10, 01:19 pm

    شكرا جدا

    qwer
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    تاريخ التسجيل : 23/11/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف qwer في 23/11/10, 11:16 pm

    shkraaaaaaaaaaaaaaaaaaaaaan

    OMMSZDMS8981
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    تاريخ التسجيل : 30/11/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف OMMSZDMS8981 في 30/11/10, 04:31 pm

    شكــــرا جزيــــلا

    OMMSZDMS8981
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    تاريخ التسجيل : 30/11/2010

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف OMMSZDMS8981 في 30/11/10, 06:03 pm

    Molecular Modeling Pro الرابط لا يعمل

    فاروق السامعي
    عضو نشيط
    عضو نشيط

    عدد المساهمات : 20
    تاريخ التسجيل : 02/01/2011

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف فاروق السامعي في 03/01/11, 10:03 pm

    الله يحميك

    فاروق السامعي
    عضو نشيط
    عضو نشيط

    عدد المساهمات : 20
    تاريخ التسجيل : 02/01/2011

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف فاروق السامعي في 12/01/11, 09:34 pm

    ألف ألف شكر

    iyoosh
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    تاريخ التسجيل : 20/03/2011

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف iyoosh في 20/03/11, 06:01 am

    thank you so much

    madman9
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    تاريخ التسجيل : 07/05/2011

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف madman9 في 07/05/11, 01:11 pm

    thankssssssssssssssssssssssssss

    newoten007
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    تاريخ التسجيل : 21/08/2011

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف newoten007 في 21/08/11, 08:29 am

    thanxxxxxxxxxxx

    mahmanashi
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    تاريخ التسجيل : 17/11/2011

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف mahmanashi في 17/11/11, 10:34 pm

    THANKSSSSSSSSSSSSSSSSSSS

    elsabel81
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    تاريخ التسجيل : 14/12/2011

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف elsabel81 في 14/12/11, 01:18 am

    مشكووووووووووووووووووووووورة

    medali01
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    تاريخ التسجيل : 17/03/2012

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف medali01 في 17/03/12, 02:51 am

    جزاك الله كل خير

    rokwar
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    تاريخ التسجيل : 17/03/2012

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف rokwar في 17/03/12, 04:11 pm

    جزاك الله خيرا وشكرا

    somat
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    تاريخ التسجيل : 21/03/2012

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف somat في 21/03/12, 01:46 am

    thank you

    Ashraf88
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    تاريخ التسجيل : 24/03/2012

    رد: حصريا وخصيصا من اجل الصيادله على مندانا QSAR Softwares

    مُساهمة من طرف Ashraf88 في 24/03/12, 05:55 pm

    THANKSSSSSSSSSSS

      الوقت/التاريخ الآن هو 09/12/16, 11:40 am