Next Article in Journal
Rosiglitazone modifies PEDF gene expression and protein levels in the Koletsky rat choroid-RPE complex
Previous Article in Journal
Instructions for Authors 2008
Article Menu

Article Versions

Export Article

Open AccessReview
Sci. Pharm. 2008, 76(2), 101-132; doi:10.3797/scipharm.0804-12 (registering DOI)

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
Download 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).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

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

Show more citation formats Show less citations formats

Article Metrics

Article Access Statistics



[Return to top]
Sci. Pharm. EISSN 2218-0532 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top