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Keywords:

  • drug design;
  • model validation;
  • molecular modeling;
  • QSAR/QSPR;
  • structure–activity relationships

Abstract

Current literature demonstrates that almost every area of chemical and life sciences, as well as technology utilizes quantitative structure-activity/property relationships (QSAR/QSPR) to accelerate development and increase efficiency. The designs of pharmaceuticals, agrichemicals, and consumer products as well as the assessment of their toxicity and environmental impact have become major areas of application QSAR/QSPR; the methods of which also penetrate into relatively new applications such as materials science and nanotechnology. In terms of methodology development the new trend is the integration of QSAR/QSPR with adjacent computational methods such as virtual screening and molecular dynamics. Such synergy offers unique opportunities and heralds a new era of computer-aided molecular design.