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Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence
Author(s) -
Hillisch Alexander,
Heinrich Nikolaus,
Wild Hanno
Publication year - 2015
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201500346
Subject(s) - pipeline (software) , computer science , pharmaceutical industry , drug discovery , identification (biology) , chemistry , data science , field (mathematics) , process (computing) , computational model , drug development , nanotechnology , management science , engineering , drug , artificial intelligence , psychology , materials science , mathematics , microbiology and biotechnology , biology , biochemistry , botany , psychiatry , pure mathematics , programming language , operating system
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.