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

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Abstract

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.

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Abbreviations

CADD:

Computer-aided drug discovery

ADMET:

Absorption, distribution, metabolism, excretion and toxicity

DMPK:

Distribution, metabolism and pharmacokinetics

HTS:

High-throughput screening

SAR:

Structure-activity relationship

SPR:

Structure-property relationship

CRO:

Contract research organization

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Authors and Affiliations

  1. Albany Molecular Research, Inc. (AMRI), 26 Corporate Circle, Albany, NY, 12212, USA

    Douglas B. Kitchen

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  1. Douglas B. Kitchen
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Correspondence to Douglas B. Kitchen.

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Kitchen, D.B. Computer-aided drug discovery research at a global contract research organization. J Comput Aided Mol Des 31, 309–318 (2017). https://doi.org/10.1007/s10822-016-9991-3

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  • DOI: https://doi.org/10.1007/s10822-016-9991-3

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