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1 The Basis of software application on QSAR / QSTR aspects of Protein , DNA , RNA and Drugs are pointed in this disclosure . + 269 word(s) 269 2020-04-22 16:59:58 |
2 The Basis of software application on QSAR / QSTR aspects of Protein , DNA , RNA and Drugs are pointed in this disclosure . + 267 word(s) 267 2020-04-22 18:56:49 | |
3 The Basis of software application on QSAR / QSTR aspects of Protein , DNA , RNA and Drugs are pointed in this disclosure . Meta information modification 267 2020-04-23 12:07:57 | |
4 Updated . Meta information modification 267 2020-10-29 09:24:05 |
DISCLOSURE ON MOLECULAR INFORMATICS
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In this Review we will look back some basic aspects of stereochemical conformation of Bio-Oganic rmolecule as an application of informatics aspects of C++ coding . The Bio-Informatics software Modelling is conservatively based on Visual C++ including C coding . The graphic interface ( GUI )of this Visual tool - Integrated Developement Environment can be correlated to Character Interface ( CUI ) . The Bio-Organic molecule includes mainly Protein , Genetic Structural Properties , Medicinal Organic Molecule ie Proteomix , Genomix & SAR studies .

 

 

BioInformatics ChemoInformatics Bio-Organic Molecule
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    The Basics of Methodogy incude the Linear Application of Free Energy Relationship like Hammett -Taft Equation . The Gibbs Free Energy [del G = f ( Keq) ]  is a linear function of Equlilibrium Constant . The Thermodynamic functions can be directly related to molecular descriptor depending on STRUCTURE - ACTIVITY  - BIOLOGICAL relationship . The Quantum Mechanical Descriptors depends on LCAO - Linear Combination Atomic Orbitals ie interms of wavefunctions . From Informatics part along with Visual C++ platform some database support like Front End as well as back End informatics support can be added advantage .The application of statistical software like STATA / Best fit analysis will be more helpful for Correlation analysis where molecular descriptors can be signified with the value of Correlation Coefficiant ( R ^ 2 ) .The application molecule may be of two types 1. Bio-Polymers mainly Proteins , DNA , RNA . 2. Synthetic Medicinal Compounds . In a brief the main aspects of Molecular Design depends on Quantitative Approaches of Structural Descrptors  / Ligands . Several in Built software for QSAR / QSTR ( Activity / Toxicity Relationship ) depends on Pharmaco-Kinetic properties along with Thermodynamic Properties of Bio-Organic molecule and the pricipals as stated above .

     

    CITATION :

     Datta J , Molecular Modelling and Simulation : A Brief Review , Researchgate ( RG ) , 2019 .

     

     

     

     

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    Contributor MDPI registered users' name will be linked to their SciProfiles pages. To register with us, please refer to https://encyclopedia.pub/register :
    View Times: 395
    Revisions: 4 times (View History)
    Update Date: 29 Oct 2020
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      Datta, J. DISCLOSURE ON MOLECULAR INFORMATICS. Encyclopedia. Available online: https://encyclopedia.pub/entry/627 (accessed on 22 March 2023).
      Datta J. DISCLOSURE ON MOLECULAR INFORMATICS. Encyclopedia. Available at: https://encyclopedia.pub/entry/627. Accessed March 22, 2023.
      Datta, Jaydip. "DISCLOSURE ON MOLECULAR INFORMATICS" Encyclopedia, https://encyclopedia.pub/entry/627 (accessed March 22, 2023).
      Datta, J. (2020, April 22). DISCLOSURE ON MOLECULAR INFORMATICS. In Encyclopedia. https://encyclopedia.pub/entry/627
      Datta, Jaydip. "DISCLOSURE ON MOLECULAR INFORMATICS." Encyclopedia. Web. 22 April, 2020.
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