David S Palmer
Title
Cited by
Cited by
Year
Random forest models to predict aqueous solubility
DS Palmer, NM O'Boyle, RC Glen, JBO Mitchell
Journal of chemical information and modeling 47 (1), 150-158, 2007
2662007
Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P
LD Hughes, DS Palmer, F Nigsch, JBO Mitchell
Journal of chemical information and modeling 48 (1), 220-232, 2008
1792008
Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy
EL Ratkova, DS Palmer, MV Fedorov
Chemical reviews 115 (13), 6312-6356, 2015
1562015
Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction
DS Palmer, AI Frolov, EL Ratkova, MV Fedorov
Journal of Physics: Condensed Matter 22 (49), 492101, 2010
1252010
Predicting intrinsic aqueous solubility by a thermodynamic cycle
DS Palmer, A Llinàs, I Morao, GM Day, JM Goodman, RC Glen, ...
Mol Pharmaceutics, 2008, 5, 266 279, 2008
109*2008
Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model
DS Palmer, VP Sergiievskyi, F Jensen, MV Fedorov
The Journal of chemical physics 133 (4), 044104, 2010
822010
First-principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules
DS Palmer, JL McDonagh, JBO Mitchell, T van Mourik, MV Fedorov
Journal of chemical theory and computation 8 (9), 3322-3337, 2012
742012
Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?
DS Palmer, JBO Mitchell
Molecular pharmaceutics 11 (8), 2962-2972, 2014
702014
Sequence-dependent DNA structure: a database of octamer structural parameters
EJ Gardiner, CA Hunter, MJ Packer, DS Palmer, P Willett
Journal of molecular biology 332 (5), 1025-1035, 2003
652003
Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM
M Misin, MV Fedorov, DS Palmer
The Journal of chemical physics 142 (9), 091105, 2015
632015
Hydration free energies of molecular ions from theory and simulation
M Misin, MV Fedorov, DS Palmer
The Journal of Physical Chemistry B 120 (5), 975-983, 2016
612016
Hydration thermodynamics using the reference interaction site model: Speed or accuracy?
AI Frolov, EL Ratkova, DS Palmer, MV Fedorov
The Journal of Physical Chemistry B 115 (19), 6011-6022, 2011
602011
Development of high-throughput ATR-FTIR technology for rapid triage of brain cancer
HJ Butler, PM Brennan, JM Cameron, D Finlayson, MG Hegarty, ...
Nature communications 10 (1), 1-9, 2019
462019
Biofluid Spectroscopic Disease Diagnostics: A Review on the Processes and Spectral Impact of Drying
JM Cameron, HJ Butler, DS Palmer, MJ Baker
Journal of Biophotonics, 2018
462018
Toward a universal model to calculate the solvation thermodynamics of druglike molecules: The importance of new experimental databases
DS Palmer, AI Frolov, EL Ratkova, MV Fedorov
Molecular pharmaceutics 8 (4), 1423-1429, 2011
442011
Combining Random Forest and 2D Correlation Analysis to Identify Serum Spectral Signatures for Neurooncology
BR Smith, KM Ashton, A Brodbelt, TP Dawson, MD Jenkinson, N Hunt, ...
Analyst, 2016
392016
Chemoinformatics-based classification of prohibited substances employed for doping in sport
EO Cannon, A Bender, DS Palmer, JBO Mitchell
Journal of chemical information and modeling 46 (6), 2369-2380, 2006
372006
Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction
NM O'Boyle, DS Palmer, F Nigsch, JBO Mitchell
Chemistry Central Journal 2 (1), 1-15, 2008
312008
Bovine chymosin: a computational study of recognition and binding of bovine κ-casein
DS Palmer, AU Christensen, J Sørensen, L Celik, KB Qvist, B Schiøtt
Biochemistry 49 (11), 2563-2573, 2010
272010
Initial stage of cheese production: a molecular modeling study of bovine and camel chymosin complexed with peptides from the chymosin-sensitive region of κ-casein
J Sørensen, DS Palmer, KB Qvist, B Schiøtt
Journal of agricultural and food chemistry 59 (10), 5636-5647, 2011
262011
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Articles 1–20