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Scientia Pharmaceutica is published by MDPI from Volume 84 Issue 3 (2016). Articles in this Issue were published by another publisher in Open Access under a CC-BY (or CC-BY-NC-ND) licence. Articles are hosted by MDPI on as a courtesy and upon agreement with Austrian Pharmaceutical Society (Österreichische Pharmazeutische Gesellschaft, ÖPhG).
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Sci. Pharm. 2008, 76(2), 101-132;

Chemical Structure Indices in In Silico Molecular Design

Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow-226 001, India
Author to whom correspondence should be addressed.
Received: 9 April 2008 / Accepted: 2 May 2008 / Published: 7 May 2008
PDF [425 KB, uploaded 27 December 2016]


The chemical structure indices have a significant role in providing direction to the design of chemotherapeutic agents. These indices come from the experimental domain as well as through the computations. While the experimental properties of compounds have practical value, the indices from computational domain offer fast and economic inputs to simulations. This review article discusses various methods and issues involved in the generation of physicochemical, quantum chemical, graph theoretical, chirality indices, flexible descriptors, molecular fingerprints and 3D chemical space descriptors etc for in silico molecular design approaches. A futuristic perspective of structural indices in drug design is outlined.
Keywords: Chemical structure indices; In silico drug design; QSAR; Molecular modeling Chemical structure indices; In silico drug design; QSAR; Molecular modeling
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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PRABHAKAR, Y.S.; GUPTA, M.K. Chemical Structure Indices in In Silico Molecular Design. Sci. Pharm. 2008, 76, 101-132.

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