How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

Molecules. 2020 Apr 10;25(7):1756. doi: 10.3390/molecules25071756.


The early and late development of new anticancer drugs, small molecules or peptides can be slowed down by some issues such as poor selectivity for the target or poor ADME properties. Computer-aided drug design (CADD) and target drug delivery (TDD) techniques, although apparently far from each other, are two research fields that can give a significant contribution to overcome these problems. Their combination may provide mechanistic understanding resulting in a synergy that makes possible the rational design of novel anticancer based therapies. Herein, we aim to discuss selected applications, some also from our research experience, in the fields of anticancer small organic drugs and peptides.

Keywords: anticancer drug design; computational chemistry; drug delivery.

Publication types

  • Review

MeSH terms

  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / pharmacology*
  • Computational Chemistry* / methods
  • Drug Delivery Systems*
  • Drug Design*
  • Drug Development* / methods
  • Humans
  • Models, Molecular
  • Structure-Activity Relationship


  • Antineoplastic Agents