Literature DB >> 21963616

Hypothesis driven drug design: improving quality and effectiveness of the design-make-test-analyse cycle.

Alleyn T Plowright1, Craig Johnstone, Jan Kihlberg, Jonas Pettersson, Graeme Robb, Richard A Thompson.   

Abstract

In drug discovery, the central process of constructing and testing hypotheses, carefully conducting experiments and analysing the associated data for new findings and information is known as the design-make-test-analyse cycle. Each step relies heavily on the inputs and outputs of the other three components. In this article we report our efforts to improve and integrate all parts to enable smooth and rapid flow of high quality ideas. Key improvements include enhancing multi-disciplinary input into 'Design', increasing the use of knowledge and reducing cycle times in 'Make', providing parallel sets of relevant data within ten working days in 'Test' and maximising the learning in 'Analyse'.
Copyright © 2011 Elsevier Ltd. All rights reserved.

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Year:  2011        PMID: 21963616     DOI: 10.1016/j.drudis.2011.09.012

Source DB:  PubMed          Journal:  Drug Discov Today        ISSN: 1359-6446            Impact factor:   7.851


  14 in total

1.  Time dependent analysis of assay comparability: a novel approach to understand intra- and inter-site variability over time.

Authors:  Susanne Winiwarter; Brian Middleton; Barry Jones; Paul Courtney; Bo Lindmark; Ken M Page; Alan Clark; Claire Landqvist
Journal:  J Comput Aided Mol Des       Date:  2015-02-20       Impact factor: 3.686

2.  Biocatalysis in Medicinal Chemistry: Challenges to Access and Drivers for Adoption.

Authors:  Nicole C Goodwin; James P Morrison; Douglas E Fuerst; Timin Hadi
Journal:  ACS Med Chem Lett       Date:  2019-09-16       Impact factor: 4.345

Review 3.  Machine Learning and Computational Chemistry for the Endocannabinoid System.

Authors:  Kenneth Atz; Wolfgang Guba; Uwe Grether; Gisbert Schneider
Journal:  Methods Mol Biol       Date:  2023

Review 4.  Rethinking drug design in the artificial intelligence era.

Authors:  Petra Schneider; W Patrick Walters; Alleyn T Plowright; Norman Sieroka; Jennifer Listgarten; Robert A Goodnow; Jasmin Fisher; Johanna M Jansen; José S Duca; Thomas S Rush; Matthias Zentgraf; John Edward Hill; Elizabeth Krutoholow; Matthias Kohler; Jeff Blaney; Kimito Funatsu; Chris Luebkemann; Gisbert Schneider
Journal:  Nat Rev Drug Discov       Date:  2019-12-04       Impact factor: 84.694

Review 5.  Discovery of small molecule cancer drugs: successes, challenges and opportunities.

Authors:  Swen Hoelder; Paul A Clarke; Paul Workman
Journal:  Mol Oncol       Date:  2012-03-03       Impact factor: 6.603

6.  Donated chemical probes for open science.

Authors:  Susanne Müller; Suzanne Ackloo; Cheryl H Arrowsmith; Marcus Bauser; Jeremy L Baryza; Julian Blagg; Jark Böttcher; Chas Bountra; Peter J Brown; Mark E Bunnage; Adrian J Carter; David Damerell; Volker Dötsch; David H Drewry; Aled M Edwards; James Edwards; Jon M Elkins; Christian Fischer; Stephen V Frye; Andreas Gollner; Charles E Grimshaw; Adriaan IJzerman; Thomas Hanke; Ingo V Hartung; Steve Hitchcock; Trevor Howe; Terry V Hughes; Stefan Laufer; Volkhart Mj Li; Spiros Liras; Brian D Marsden; Hisanori Matsui; John Mathias; Ronan C O'Hagan; Dafydd R Owen; Vineet Pande; Daniel Rauh; Saul H Rosenberg; Bryan L Roth; Natalie S Schneider; Cora Scholten; Kumar Singh Saikatendu; Anton Simeonov; Masayuki Takizawa; Chris Tse; Paul R Thompson; Daniel K Treiber; Amélia Yi Viana; Carrow I Wells; Timothy M Willson; William J Zuercher; Stefan Knapp; Anke Mueller-Fahrnow
Journal:  Elife       Date:  2018-04-20       Impact factor: 8.140

7.  A Fully Integrated Assay Panel for Early Drug Metabolism and Pharmacokinetics Profiling.

Authors:  Johan Wernevik; Fredrik Bergström; Anna Novén; Johan Hulthe; Linda Fredlund; Dan Addison; Jan Holmgren; Per-Erik Strömstedt; Erika Rehnström; Thomas Lundböck
Journal:  Assay Drug Dev Technol       Date:  2020-05-14       Impact factor: 1.738

8.  Combining generative artificial intelligence and on-chip synthesis for de novo drug design.

Authors:  Francesca Grisoni; Berend J H Huisman; Alexander L Button; Michael Moret; Kenneth Atz; Daniel Merk; Gisbert Schneider
Journal:  Sci Adv       Date:  2021-06-11       Impact factor: 14.136

9.  Nanoscale, automated, high throughput synthesis and screening for the accelerated discovery of protein modifiers.

Authors:  Kai Gao; Shabnam Shaabani; Ruixue Xu; Tryfon Zarganes-Tzitzikas; Li Gao; Maryam Ahmadianmoghaddam; Matthew R Groves; Alexander Dömling
Journal:  RSC Med Chem       Date:  2021-05-05

10.  Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain.

Authors:  Amol Thakkar; Thierry Kogej; Jean-Louis Reymond; Ola Engkvist; Esben Jannik Bjerrum
Journal:  Chem Sci       Date:  2019-11-05       Impact factor: 9.825

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