Application of molecular descriptors in modern computational drug design – An overview

Venkatesh Kamath, Aravinda Pai

Research output: Contribution to journalReview article

1 Citation (Scopus)

Abstract

The last decade witnessed several scientific experiments with the aim to correlate the structure of chemical entities to their biological activities, toxicities and other molecular properties. Chemical species are mathematically represented based on specified algorithms in molecular descriptors. They play extremely important role in the field of chemistry, pharmacy, environmental toxicology and health research. Till today, more than 5000 molecular descriptors being reported and are calculated mainly using dedicated software's, which are run on advanced machines. Molecular descriptors play important roles in the fields of quantitative structure–activity relationship studies (QSAR) as well as quantitative structure– property relationship studies (QSPRs).The path breaking progress in the field of chemoinformatics has showed us new paths for identifying key links between the molecular structure and their biological properties. In the present review, some of the pharmaceutically important molecular descriptors and their applications are presented.

Original languageEnglish
Pages (from-to)3237-3241
Number of pages5
JournalResearch Journal of Pharmacy and Technology
Volume10
Issue number9
DOIs
Publication statusPublished - 01-09-2017

Fingerprint

Ecotoxicology
Quantitative Structure-Activity Relationship
Environmental Health
Drug Design
Molecular Structure
Software
Research

All Science Journal Classification (ASJC) codes

  • Pharmacology, Toxicology and Pharmaceutics (miscellaneous)
  • Pharmacology (medical)

Cite this

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Application of molecular descriptors in modern computational drug design – An overview. / Kamath, Venkatesh; Pai, Aravinda.

In: Research Journal of Pharmacy and Technology, Vol. 10, No. 9, 01.09.2017, p. 3237-3241.

Research output: Contribution to journalReview article

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