BioAxis Research

BioAxis Research Publications

Recent publications R McGuire 2012-2018

3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery

Albert J. Kooistra, Márton Vass, Ross McGuire, Rob Leurs, Gerrit Vriend, Iwan J. P. de Esch, Stefan Verhoeven and Chris de Graaf

ChemMedChem 2018 13 (6), 614-626

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

Ross McGuire, Stefan Verhoeven, Márton Vass, Gerrit Vriend, Iwan J. P. de Esch, Scott J. Lusher, Rob Leurs, Lars Ridder, Albert J. Kooistra, Tina Ritschel, and Chris de Graaf

Journal of Chemical Information and Modeling 2017 57 (2), 115-121

DOI: 10.1021/acs.jcim.6b00686

Discovery of Glycine Sulfonamides as Dual Inhibitors of sn-1-Diacylglycerol Lipase α and α/β-Hydrolase Domain 6

Janssen FJ, Deng H, Baggelaar MP, Allarà M, van der Wel T, den Dulk H, Ligresti A, van Esbroeck ACM, McGuire R,  Di Marzo V, Overkleeft HS, van der Stelt M. Journal of Medicinal Chemistry 2014 57 (15), 6610-6622

Data-driven medicinal chemistry in the era of big data

Lusher SJ, van Schaik RC, Nicholson CD, de Vlieg J.

Drug Discovery Today 2013 Available online 17-12-2013

Development of an Activity-Based Probe and In Silico Design Reveal Highly Selective Inhibitors for Diacylglycerol Lipase-α in Brain

Baggelaar MP, Janssen FJ, van Esbroeck ACM, den Dulk H, Allarà M, Hoogendoorn S, McGuire R, Florea BI, Meeuwenoord N, van den Elst H, van der Marel GA, Brower J, Di Marzo V, Overkleeft HS, van der Stelt M. Angewandte Chemie Intl Ed. 2013 52(46) 12193-8

Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery

Lounnas V, Ritschel T, McGuire R, van den Bergh T, Bywater BP, Foloppe N. Comp Struct Biotech J 2013 5(6):e201302011

Drug design for ever, from hype to hope

Seddon G, Lounnas V, McGuire R, van den Bergh T, Bywater BP, Oliveira L, Vriend G. J Comput Aided Mol Des 2012 26:137–150

X-ray Structures of Progesterone Receptor Ligand Binding Domain in Its Agonist State Reveal Differing Mechanisms for Mixed Profiles of 11β-Substituted Steroids

Lusher SJ, Raaijmakers HCA, Vu-Pham D, Kazemier B, Bosch R, McGuire R, Azevedo R, Hamersma H, Dechering K, Oubrie A, van Duin M, de Vlieg J. J Biol Chem 2012 287:20333-20343

From the Protein’s Perspective: The Benefits and Challenges of Protein Structure-Based Pharmacophore

Sanders MPA, McGuire R, Roumen L, van de Esch IJP, de Vlieg, J, Klomp JPG, de Graaf C. MedChemComm, 2012, 3:28-38

Recent publications R McGuire 2010-2011

Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators.

Lusher SJ, Raaijmakers HCA, Vu-Pham D, Dechering K, Lam TW, Brown AR, Hamilton NM, Nimz O, Bosch R, McGuire R, Oubrie A, de Vlieg J. J Biol Chem. 2011 Oct 7;286(40):35079-86. Epub 2011 Aug 17.

A molecular informatics view on best practice in multi-parameter compound optimization.

Lusher SJ, McGuire R, Azevedo R, Boiten JW, van Schaik RC, de Vlieg J. Drug Discov Today. 2011 Jul;16(13-14):555-68. Epub 2011 May 13. Review

X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.

Fradera X, Vu D, Nimz O, Skene R, Hosfield D, Wynands R, Cooke AJ, Haunsø A, King A, Bennett DJ, McGuire R, Uitdehaag JC. J Mol Biol. 2010 May 28;399(1):120-32. Epub 2010 Apr 9

Selected earlier publications

Derivation and validation of toxicophores for mutagenicity prediction.

Kazius J, McGuire R, Bursi R. J Med Chem. 2005 Jan 13;48(1):312-20

Design and synthesis of a maximally diverse and druglike screening library using REM resin methodology.

Barn D, Caulfield W, Cowley P, Dickins R, Bakker WI, McGuire R, Morphy JR, Rankovic Z, Thorn M. J Comb Chem. 2001 Nov-Dec;3(6):534-41.

Alpha-amino acid phenolic ester derivatives: novel water-soluble general anesthetic agents which allosterically modulate GABA(A) receptors.

Anderson A, Belelli D, Bennett DJ, Buchanan KI, Casula A, Cooke A, Feilden H, Gemmell DK, Hamilton NM, Hutchinson EJ, Lambert JJ, Maidment MS, McGuire R, McPhail P, Miller S, Muntoni A, Peters JA, Sansbury FH, Stevenson D, Sundaram H. J Med Chem. 2001 Oct 25;44(22):3582-91.

The first potent and selective inhibitors of the glycine transporter type 2.

Caulfield WL, Collie IT, Dickins RS, Epemolu O, McGuire R, Hill DR, McVey G, Morphy JR, Rankovic Z, Sundaram H. J Med Chem. 2001 Aug 16;44(17):2679-82.

Non-depolarizing neuromuscular blocking activity of bisquaternary amino di- and tripeptide derivatives.

Booij LH, van der Broek LA, Caulfield W, Dommerholt-Caris BM, Clark JK, van Egmond J, McGuire R, Muir AW, Ottenheijm HC, Rees DC. J Med Chem. 2000 Dec 14;43(25):4822-33

Conformationally constrained anesthetic steroids that modulate GABA(A) receptors.

Anderson A, Boyd AC, Clark JK, Fielding L, Gemmell DK, Hamilton NM, Maidment MS, May V, McGuire R, McPhail P, Sansbury FH, Sundaram H, Taylor R. J Med Chem. 2000 Nov 2;43(22):4118-25.

Expert system assisted pharmacophore identification

Ting A, McGuire R, Johnson AP, Green S. J Chem Inf Comput Sci. 2000 Mar;40(2):347-53

Principal Components Describing Biological Activities and Molecular Diversity of Heterocyclic Aromatic Ring Fragments

Gibson S, McGuire R, Rees DC. J Med Chem 1996 29(20:40654072