Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence

ChemMedChem. 2015 Dec;10(12):1958-62. doi: 10.1002/cmdc.201500346. Epub 2015 Sep 11.


Computational chemistry within the pharmaceutical industry has grown into a field that proactively contributes to many aspects of drug design, including target selection and lead identification and optimization. While methodological advancements have been key to this development, organizational developments have been crucial to our success as well. In particular, the interaction between computational and medicinal chemistry and the integration of computational chemistry into the entire drug discovery process have been invaluable. Over the past ten years we have shaped and developed a highly efficient computational chemistry group for small-molecule drug discovery at Bayer HealthCare that has significantly impacted the clinical development pipeline. In this article we describe the setup and tasks of the computational group and discuss external collaborations. We explain what we have found to be the most valuable and productive methods and discuss future directions for computational chemistry method development. We share this information with the hope of igniting interesting discussions around this topic.

Keywords: computational chemistry; de novo design; drug discovery; in silico ADMET; organizational aspects; pharmaceutical industry; structure-based design; virtual screening.

MeSH terms

  • Computational Biology*
  • Databases, Factual
  • Drug Design
  • Drug Industry
  • High-Throughput Screening Assays
  • Ligands
  • Proteins / chemistry
  • Proteins / metabolism


  • Ligands
  • Proteins