M. Packer

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DALTON2013 { Dalton Program Manual

Kristian O. Sylvester-Hvid, Jógvan Magnus Haugaard Olsen, J. Olsen, 2013 .

Dalton, a molecular electronic structure program

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

DALTON2011 Program Manual

J. Olsen, P. Jørgensen, R. Cimiraglia, 2011 .

Sequence-dependent DNA structure: tetranucleotide conformational maps.

Christopher A. Hunter, Martin J. Packer, C. Hunter, 2000 .

An analysis of dynamic linear response properties at RPA level

B. T. Pickup, M. Packer, 1995 .

Correlated dipole oscillator sum rules

M. Packer, S. Sauer, J. Oddershede, 1994 .

Electric field effects on the 13C and 19F nuclear shielding in HF and CH3F

M. Packer, W. T. Raynes, 1990 .

Interaction of HCl with water clusters: (H2O)nHCl, n = 1-3

D. Clary, M. Packer, 1995 .

Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.

Rhys D O Jones, S. Guichard, W. Shao, 2018, Journal of medicinal chemistry.

NMR free ligand conformations and atomic resolution dynamics

Nichola L. Davies, E. Chiarparin, M. Packer, 2021 .

Nuclear magnetic resonance free ligand conformations and atomic resolution dynamics

Nichola L. Davies, E. Chiarparin, M. Packer, 2021 .

Free Energy Perturbation in the Design of EED Ligands as Inhibitors of Polycomb Repressive Complex 2 (PRC2) Methyltransferase.

A. Bloecher, M. Packer, P. Rawlins, 2021, Bioorganic & medicinal chemistry letters.

Evidence for partially bound states in cooperative molecular recognition interfaces.

C. Hunter, M. Packer, S. Turega, 2008, Journal of the American Chemical Society.

Complexation-induced chemical shifts--ab initio parameterization of transferable bond anisotropies.

C. Hunter, M. Packer, Cristiano Zonta, 2003, Journal of magnetic resonance.

An analysis of the magnetizability tensor at CHF level

B. T. Pickup, M. Packer, 1995 .

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

Complexation-Induced Changes in 1H NMR Chemical Shift for Supramolecular Structure Determination

C. Hunter, M. Packer, 1999 .

Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes.

Andrew G. Leach, A. Plowright, Robert D. M. Davies, 2012, Bioorganic & medicinal chemistry letters.

Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1)

S. Steinbacher, M. Augustin, D. Ogg, 2014 .

Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia

J. A. Hendricks, David M. Wilson, S. Kazmirski, 2018, Nature Communications.

Noncovalent Assembly of [2]Rotaxane Architectures.

J. G. Vinter, C. Hunter, C. Low, 2001, Angewandte Chemie.

A 1H NMR study of crystal nucleation in solution

S. Cockroft, C. Hunter, A. Spitaleri, 2004 .

From structure to chemical shift and vice-versa

C. Hunter, M. Packer, Cristiano Zonta, 2005 .

Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells.

M. Wigglesworth, Mark Cockerill, T. Somervaille, 2016, Journal of medicinal chemistry.

Sequence-dependent DNA structure: a database of octamer structural parameters.

Peter Willett, Eleanor J. Gardiner, Martin J Packer, 2003, Journal of molecular biology.

Structural mechanics of DNA wrapping in the nucleosome.

Eleanor J. Gardiner, Martin J Packer, Federica Battistini, 2010, Journal of molecular biology.

Discovery and pharmacological characterization of AZD3229, a potent KIT/PDGFRα inhibitor for treatment of gastrointestinal stromal tumors

Rhys D O Jones, Jerome T. Mettetal, David M. Wilson, 2020, Science Translational Medicine.

Sequence-dependent DNA structure: tetranucleotide conformational maps.

C. Hunter, M. Packer, M J Packer, 2000, Journal of molecular biology.

Sequence-dependent DNA structure: dinucleotide conformational maps.

C. Hunter, M. Packer, M J Packer, 2000, Journal of molecular biology.

Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}-N-methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.

Fiona Pachl, A. Pike, M. O’Connor, 2021, Journal of medicinal chemistry.

Influence of conformational flexibility on complexation-induced changes in chemical shift in a neocarzinostatin protein-ligand complex.

C. Hunter, M. Packer, Marina Cioffi, 2008, Journal of medicinal chemistry.

Novel acidic 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitor with reduced acyl glucuronide liability: the discovery of 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid (AZD8329).

Martin J Packer, Nidhal Selmi, Andrew Stocker, 2012, Journal of medicinal chemistry.

IMPRESSION – prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc03854j

David R. Glowacki, Adrian J. Mulholland, Will Gerrard, 2019, Chemical science.

Utilizing Grand Canonical Monte Carlo Methods in Drug Discovery.

Michael S Bodnarchuk, Martin J Packer, Alexe Haywood, 2019, ACS medicinal chemistry letters.

Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.

Anthony D. Keefe, Christoph E. Dumelin, S. Kazmirski, 2017, ACS medicinal chemistry letters.

NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24

R. Walser, G. Walker, M. Packer, 2022, Journal of medicinal chemistry.

Sequence-dependent DNA structure: the role of the sugar-phosphate backbone.

C. Hunter, M. Packer, M J Packer, 1998, Journal of molecular biology.

An Extensive and Diverse Set of Molecular Overlays for the Validation of Pharmacophore Programs

Ilenia Giangreco, David A. Cosgrove, Martin J. Packer, 2013, J. Chem. Inf. Model..

Free Ligand 1D NMR Conformational Signatures to Enhance Structure Based Drug Design of a Mcl-1 inhibitor (AZD5991) and other Synthetic Macrocycles.

Nichola L. Davies, E. Chiarparin, M. Lamb, 2019, Journal of medicinal chemistry.

Use of quantitative 1H NMR chemical shift changes for ligand docking into barnase

C. Hunter, M. Williamson, M. Pandya, 2009, Journal of biomolecular NMR.

Experimental free ligand conformations: a missing link in structure-based drug discovery.

David M. Wilson, E. Chiarparin, M. Packer, 2019, Future medicinal chemistry.

Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework

Valerie J Gillet, Martin J Packer, Matthew P Seddon, 2018, J. Chem. Inf. Model..

From Structure to Chemical Shift and vice‐versa

C. Hunter, M. Packer, Cristiano Zonta, 2006 .

PELE-MSM: a Monte Carlo based protocol for the estimation of absolute binding free energies.

Victor Guallar, Robert Soliva, Christian Tyrchan, 2019, Journal of chemical theory and computation.

Discovery of a potent, selective, and orally bioavailable acidic 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitor: discovery of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic acid (AZD4017).

Martin J Packer, Nidhal Selmi, David Hargreaves, 2012, Journal of medicinal chemistry.

Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methods

Anders Hogner, Eva Hansson, Martin J. Packer, 2015, Journal of Computer-Aided Molecular Design.

Computational Approaches to Predicting Sequence-Structure Relationships in DNA

C. Hunter, M. Packer, 2002 .

Pharmacophore binding motifs for nicotinamide adenine dinucleotide analogues across multiple protein families: a detailed contact-based analysis of the interaction between proteins and NAD(P) cofactors.

M. Packer, I. Giangreco, 2013, Journal of medicinal chemistry.

Reduction of acyl glucuronidation in a series of acidic 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitors: the discovery of AZD6925

James S. Scott, N. Selmi, M. Packer, 2012 .

Prediction of atomic structure from sequence for double helical DNA oligomers

Martin J Packer, Jochen Farwer, C. Hunter, 2006, Biopolymers.

A new implementation of the second‐order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene

Martin J. Packer, Jens Oddershede, Hans Jørgen Aa. Jensen, 1996 .

An evaluation of force-field treatments of aromatic interactions.

Gianni Chessari, J. G. Vinter, Martin J Packer, 2002, Chemistry.

Sequence-structure relationships in DNA oligomers: a computational approach.

C. Hunter, M. Packer, M J Packer, 2001, Journal of the American Chemical Society.

Grouping concentration response curves by features of their shape to aid rapid and consistent analysis of large data sets in high throughput screens.

David C Murray, M. Packer, Gareth Davies, 2021, SLAS discovery : advancing life sciences R & D.

D. Hargreaves, D. Ogg, James S. Scott, 2012, Journal of medicinal chemistry.

E. K. Dalskov, M. Packer, S. Sauer, 1994 .

Gauge invariance of linear response properties using the perturbed electron propagator

D. Wilton, B. T. Pickup, M. Deleuze, 1995 .

Assessment of a Cambridge Structural Database-Driven Overlay Program

Jason C. Cole, Tjelvar S. G. Olsson, Ilenia Giangreco, 2014, J. Chem. Inf. Model..

Abstract DDT01-02: AZD5991: A potent and selective macrocyclic inhibitor of Mcl-1 for treatment of hematologic cancers

S. Kazmirski, J. Tyner, D. Hargreaves, 2017 .

Noncovalent Assembly of [2]Rotaxane Architectures.

J. G. Vinter, C. Hunter, C. Low, 2001, Angewandte Chemie.