Chemical Structure Indices in In Silico Molecular Design
AbstractThe 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.
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PRABHAKAR, Y.S.; GUPTA, M.K. Chemical Structure Indices in In Silico Molecular Design. Sci. Pharm. 2008, 76, 101-132.
PRABHAKAR YS, GUPTA MK. Chemical Structure Indices in In Silico Molecular Design. Scientia Pharmaceutica. 2008; 76(2):101-132.Chicago/Turabian Style
PRABHAKAR, Yenamandra S.; GUPTA, Manish K. 2008. "Chemical Structure Indices in In Silico Molecular Design." Sci. Pharm. 76, no. 2: 101-132.