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David S Palmer
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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
3902007
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
2252008
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
1992015
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
1662010
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), 4501, 2019
1532019
Predicting intrinsic aqueous solubility by a thermodynamic cycle
DS Palmer, A Llinąs, I Morao, GM Day, JM Goodman, RC Glen, ...
Mol Pharmaceutics, 2008, 5, 266 279, 2008
132*2008
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
1142014
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
972012
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
952018
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
802016
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), 2015
772015
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
712011
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
712003
Liquid biopsies: the future of cancer early detection
S Connal, JM Cameron, A Sala, PM Brennan, DS Palmer, JD Palmer, ...
Journal of translational medicine 21 (1), 118, 2023
702023
Exploring ligand stability in protein crystal structures using binding pose metadynamics
L Fusani, DS Palmer, DO Somers, ID Wall
Journal of Chemical Information and Modeling 60 (3), 1528-1539, 2020
682020
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
652016
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), 2010
652010
Health economic evaluation of a serum-based blood test for brain tumour diagnosis: exploration of two clinical scenarios
E Gray, HJ Butler, R Board, PM Brennan, AJ Chalmers, T Dawson, ...
BMJ open 8 (5), e017593, 2018
552018
Optimised spectral pre-processing for discrimination of biofluids via ATR-FTIR spectroscopy
HJ Butler, BR Smith, R Fritzsch, P Radhakrishnan, DS Palmer, MJ Baker
Analyst 143 (24), 6121-6134, 2018
532018
Developing Infrared Spectroscopic Detection for Stratifying Brain Tumour Patients: Glioblastoma Multiforme vs. Lymphoma
MJB James M Cameron, Holly J Butler, Benjamin R Smith, Mark G Hegarty ...
Analyst, 2019
512019
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