Tools, techniques, organisation and culture of the CADD group at Sygnature Discovery

Abstract

Computer-aided drug design encompasses a wide variety of tools and techniques, and can be implemented with a range of organisational structures and focus in different organisations. Here we outline the computational chemistry skills within Sygnature Discovery, along with the software and hardware at our disposal, and briefly discuss the methods that are not employed and why. The goal of the group is to provide support for design and analysis in order to improve the quality of compounds synthesised and reduce the timelines of drug discovery projects, and we reveal how this is achieved at Sygnature. Impact on medicinal chemistry is vital to demonstrating the value of computational chemistry, and we discuss the approaches taken to influence the list of compounds for synthesis, and how we recognise success. Finally we touch on some of the areas being developed within the team in order to provide further value to the projects and clients.

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Correspondence to Steve A. St-Gallay.

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St-Gallay, S.A., Sambrook-Smith, C.P. Tools, techniques, organisation and culture of the CADD group at Sygnature Discovery. J Comput Aided Mol Des 31, 305–308 (2017). https://doi.org/10.1007/s10822-016-9989-x

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Keywords

  • CADD
  • Computational chemistry
  • Drug Discovery
  • CRO