Publications by authors named "David A Cosgrove"

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Abstracts of the 28 International Isotope Society (UK group) Symposium: The Synthesis & Applications of Labelled Compounds 2019.
Adam Nelson, Robert J Phipps, Georgie J Crane, Niccolo A E Venanzi, William J S Lockley, David A Cosgrove

J Labelled Comp Radiopharm· July 2020

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Racemisation in Chemistry and Biology.
Andrew Ballard, Stefania Narduolo, Hiwa O Ahmed, Nathaniel I Keymer, Nabil Asaad, David A Cosgrove

Chemistry· March 2020

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The problem of racemization in drug discovery and tools to predict it.
Andrew Ballard, Stefania Narduolo, Hiwa O Ahmad, David A Cosgrove, Andrew G Leach

Expert Opin Drug Discov· June 2019

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Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework.
Matthew P Seddon, David A Cosgrove, Martin J Packer, Valerie J Gillet

J Chem Inf Model· January 2019

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ReFlex3D: Refined Flexible Alignment of Molecules Using Shape and Electrostatics.
Thomas C Schmidt, David A Cosgrove, Jonas Boström

J Chem Inf Model· April 2018

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Bioisosteric Replacements Extracted from High-Quality Structures in the Protein Databank.
Matthew P Seddon, David A Cosgrove, Valerie J Gillet

ChemMedChem· March 2018

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Quantitative Prediction of Rate Constants for Aqueous Racemization To Avoid Pointless Stereoselective Syntheses.
Andrew Ballard, Hiwa O Ahmad, Stefania Narduolo, Lucy Rosa, Nikki Chand, David A Cosgrove

Angew Chem Int Ed Engl· January 2018

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Investigation of the use of spectral clustering for the analysis of molecular data.
Sonny Gan, David A Cosgrove, Eleanor J Gardiner, Valerie J Gillet

J Chem Inf Model· December 2014

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An extensive and diverse set of molecular overlays for the validation of pharmacophore programs.
Ilenia Giangreco, David A Cosgrove, Martin J Packer

J Chem Inf Model· April 2013

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A system for encoding and searching Markush structures.
David A Cosgrove, Keith M Green, Andrew G Leach, Andrew Poirrette, Jon Winter

J Chem Inf Model· August 2012

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Development and validation of an improved algorithm for overlaying flexible molecules.
Robin Taylor, Jason C Cole, David A Cosgrove, Eleanor J Gardiner, Valerie J Gillet

J Comput Aided Mol Des· April 2012

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Multiobjective optimization of pharmacophore hypotheses: bias toward low-energy conformations.
Eleanor J Gardiner, David A Cosgrove, Robin Taylor, Valerie J Gillet

J Chem Inf Model· December 2009

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Design of compound libraries for fragment screening.
Niklas Blomberg, David A Cosgrove, Peter W Kenny, Karin Kolmodin

J Comput Aided Mol Des· August 2009

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Representing clusters using a maximum common edge substructure algorithm applied to reduced graphs and molecular graphs.
Eleanor J Gardiner, Valerie J Gillet, Peter Willett, David A Cosgrove

J Chem Inf Model· May 2007

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Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure.
Andrew G Leach, Huw D Jones, David A Cosgrove, Peter W Kenny, Linette Ruston

J Med Chem· November 2006

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Scaffold hopping using clique detection applied to reduced graphs.
Edward J Barker, David Buttar, David A Cosgrove, Eleanor J Gardiner, Paula Kitts

J Chem Inf Model· September 2006

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Lead hopping using SVM and 3D pharmacophore fingerprints.
Jamal C Saeh, Paul D Lyne, Bryan K Takasaki, David A Cosgrove

J Chem Inf Model· May 2006

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Identification of compounds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening.
Paul D Lyne, Peter W Kenny, David A Cosgrove, Chun Deng, Sonya Zabludoff

J Med Chem· April 2004

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