Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence

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 deve...

Full description

Saved in:
Bibliographic Details
Published in:ChemMedChem 2015-12, Vol.10 (12), p.1958-1962
Main Authors: Hillisch, Alexander, Heinrich, Nikolaus, Wild, Hanno
Format: Article
Language:English
Subjects:
Computational Biology
computational chemistry
Databases, Factual
de novo design
Drug Design
drug discovery
Drug Industry
High-Throughput Screening Assays
in silico ADMET
Ligands
organizational aspects
Pharmaceutical industry
Proteins - chemistry
Proteins - metabolism
structure-based design
Supercomputers
virtual screening
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. Computational chemistry impact: Computational chemistry in pharmaceutical industry has matured to a highly productive technique with a clear impact on clinical development pipelines. Excessive expectations from the past have now given way to realistic applications. We describe our view on important organizational and methodological success factors and future developments in computational medicinal chemistry.
ISSN:1860-7179
1860-7187
DOI:10.1002/cmdc.201500346