title: De novo design: balancing novelty and confined chemical space.
abstract: BACKGROUND
  De novo drug design serves as a tool for the discovery of new ligands for macromolecular targets as well as optimization of known ligands. Recently developed tools aim to address the multi-objective nature of drug design in an unprecedented manner.
  
  
  METHODS
  This article discusses recent advances in de novo drug design programs and accessory programs used to evaluate compounds post-generation.
  
  
  RESULTS
  The reader is introduced to the challenges inherent in de novo drug design and will become familiar with current trends in de novo design. Furthermore, the reader will be better prepared to assess the value of a tool, and be equipped to design more elegant tools in the future.
  
  
  CONCLUSIONS
  De novo drug design can assist in the efficient discovery of new compounds with a high affinity for a given target. The inclusion of existing chemoinformatic methods with current structure-based de novo design tools provides a means of enhancing the therapeutic value of these generated compounds.
authors: Harvard University, Chemistry and Chemical Biology Department, 12 Oxford Street, Cambridge, MA 02138, USA.
authors: Peter S
authors: PS
authors: Kutchukian
authors: Eugene I
authors: EI
authors: Shakhnovich
mesh_terms: D020650:Combinatorial Chemistry Techniques; D015195:Drug Design; D008024:Ligands; D008956:Models, Chemical; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands