Journal of Computer-Aided Molecular Design

, Volume 31, Issue 3, pp 309–318 | Cite as

Computer-aided drug discovery research at a global contract research organization

  • Douglas B. Kitchen


Computer-aided drug discovery started at Albany Molecular Research, Inc in 1997. Over nearly 20 years the role of cheminformatics and computational chemistry has grown throughout the pharmaceutical industry and at AMRI. This paper will describe the infrastructure and roles of CADD throughout drug discovery and some of the lessons learned regarding the success of several methods. Various contributions provided by computational chemistry and cheminformatics in chemical library design, hit triage, hit-to-lead and lead optimization are discussed. Some frequently used computational chemistry techniques are described. The ways in which they may contribute to discovery projects are presented based on a few examples from recent publications.


Computer-aided drug discovery Docking Drug-likeness Chemical library design Virtual screening 



Computer-aided drug discovery


Absorption, distribution, metabolism, excretion and toxicity


Distribution, metabolism and pharmacokinetics


High-throughput screening


Structure-activity relationship


Structure-property relationship


Contract research organization


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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  1. 1.Albany Molecular Research, Inc. (AMRI)AlbanyUSA

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