Software based approaches for drug designing and development: A systematic review on commonly used software and its applications
Drug discovery include drug designing and development, is a multifarious and expensive endeavor, where least number of drugs that pass the clinical trials makes it to market. Software based drug discovery and development methods have major role in the development of bioactive compounds for over last...
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| Format: | Article |
| Language: | English |
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Faculty of Pharmacy, Cairo University
2017-12-01
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| Series: | Bulletin of Faculty of Pharmacy Cairo University |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1110093117300467 |
| _version_ | 1797972917255929856 |
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| author | Prasad G. Jamkhande Mahavir H. Ghante Balaji R. Ajgunde |
| author_facet | Prasad G. Jamkhande Mahavir H. Ghante Balaji R. Ajgunde |
| author_sort | Prasad G. Jamkhande |
| collection | DOAJ |
| description | Drug discovery include drug designing and development, is a multifarious and expensive endeavor, where least number of drugs that pass the clinical trials makes it to market. Software based drug discovery and development methods have major role in the development of bioactive compounds for over last three decades. Novel software based methods such as molecular modeling, structure-based drug design, structure-based virtual screening, ligand interaction and molecular dynamics are considered to be powerful tool for investigation of pharmacokinetic and pharmacodynamic properties of drug, and structural activity relationship between ligand and its target. Computational approaches such as docking confer interaction of small molecules with structural macromolecules and thereby hit identification and lead optimization. These methods are faster, and accurately provide valuable insights of experimental findings and mechanisms of action. In addition, appropriate implementation of these techniques could lead to a reduction in cost of drug designing and development. Currently in biomedicine sciences these software are exhibiting imperative role in the different phases of drug discovery. The review discusses working principle and successful applications of most commonly used software for drug designing and development. Keywords: Drug discovery, Docking, Structural activity relationship, Molecular modeling, Computational methods |
| first_indexed | 2024-04-11T03:56:01Z |
| format | Article |
| id | doaj.art-27392fb0d1524f5d803eab353feb7ada |
| institution | Directory Open Access Journal |
| issn | 1110-0931 |
| language | English |
| last_indexed | 2024-04-11T03:56:01Z |
| publishDate | 2017-12-01 |
| publisher | Faculty of Pharmacy, Cairo University |
| record_format | Article |
| series | Bulletin of Faculty of Pharmacy Cairo University |
| spelling | doaj.art-27392fb0d1524f5d803eab353feb7ada2023-01-02T00:26:07ZengFaculty of Pharmacy, Cairo UniversityBulletin of Faculty of Pharmacy Cairo University1110-09312017-12-01552203210Software based approaches for drug designing and development: A systematic review on commonly used software and its applicationsPrasad G. Jamkhande0Mahavir H. Ghante1Balaji R. Ajgunde2Sharda Bhavan Education Society's Nanded Pharmacy College, Nanded 431605, Maharashtra, India; Corresponding author at: Sharda Bhavan Education Society's Nanded Pharmacy College, Nanded 431606, Maharashtra, India.Sharda Bhavan Education Society's Nanded Pharmacy College, Nanded 431605, Maharashtra, IndiaSchool of Pharmacy, Swami Ramanand Teerth Marathwada University, Nanded 431606, Maharashtra, IndiaDrug discovery include drug designing and development, is a multifarious and expensive endeavor, where least number of drugs that pass the clinical trials makes it to market. Software based drug discovery and development methods have major role in the development of bioactive compounds for over last three decades. Novel software based methods such as molecular modeling, structure-based drug design, structure-based virtual screening, ligand interaction and molecular dynamics are considered to be powerful tool for investigation of pharmacokinetic and pharmacodynamic properties of drug, and structural activity relationship between ligand and its target. Computational approaches such as docking confer interaction of small molecules with structural macromolecules and thereby hit identification and lead optimization. These methods are faster, and accurately provide valuable insights of experimental findings and mechanisms of action. In addition, appropriate implementation of these techniques could lead to a reduction in cost of drug designing and development. Currently in biomedicine sciences these software are exhibiting imperative role in the different phases of drug discovery. The review discusses working principle and successful applications of most commonly used software for drug designing and development. Keywords: Drug discovery, Docking, Structural activity relationship, Molecular modeling, Computational methodshttp://www.sciencedirect.com/science/article/pii/S1110093117300467 |
| spellingShingle | Prasad G. Jamkhande Mahavir H. Ghante Balaji R. Ajgunde Software based approaches for drug designing and development: A systematic review on commonly used software and its applications Bulletin of Faculty of Pharmacy Cairo University |
| title | Software based approaches for drug designing and development: A systematic review on commonly used software and its applications |
| title_full | Software based approaches for drug designing and development: A systematic review on commonly used software and its applications |
| title_fullStr | Software based approaches for drug designing and development: A systematic review on commonly used software and its applications |
| title_full_unstemmed | Software based approaches for drug designing and development: A systematic review on commonly used software and its applications |
| title_short | Software based approaches for drug designing and development: A systematic review on commonly used software and its applications |
| title_sort | software based approaches for drug designing and development a systematic review on commonly used software and its applications |
| url | http://www.sciencedirect.com/science/article/pii/S1110093117300467 |
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