Research output per year
Research output per year
- 1 - 50 out of 75 results
Search results
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2023
Solvation entropy, enthalpy and free energy prediction using a multi-task deep learning functional in 1D-RISM
Fowles, D. J. & Palmer, D. S., 7 Mar 2023, In: Physical Chemistry Chemical Physics. 25, 9, p. 6944-6954 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Downloads (Pure) -
Liquid biopsies: the future of cancer early detection
Connal, S., Cameron, J. M., Sala, A., Brennan, P. M., Palmer, D. S., Palmer, J. D., Perlow, H. & Baker, M. J., 11 Feb 2023, In: Journal of Translational Medicine. 21, 18 p., 118.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Downloads (Pure) -
Blinded predictions and post-hoc analysis of the second solubility challenge data: exploring training data and feature set selection for machine and deep learning models
Conn, J. G. M., Carter, J. W., Conn, J. J. A., Subramanian, V., Baxter, A., Engkvist, O., Llinas, A., Ratkova, E. L., Pickett, S. D., McDonagh, J. L. & Palmer, D. S., 9 Feb 2023, (E-pub ahead of print) In: Journal of Chemical Information and Modeling . p. 1-15 15 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Downloads (Pure) -
Accurately predicting solvation free energy in aqueous and organic solvents beyond 298 K by combining deep learning and the 1D reference interaction site model
Fowles, D. J., McHardy, R. G., Ahmad, A. & Palmer, D. S., 1 Feb 2023, In: Digital Discovery. 2, 1, p. 177-188 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Downloads (Pure) -
2022
Pocket-size near-IR spectrometers for rapid examination of contaminated textile fibres at the crime-scene
Rashed, H. S., Parrott, A. J., Nordon, A., Baker, M. J. & Palmer, D. S., 26 Nov 2022, In: Vibrational Spectroscopy. 123, 13 p., 103464.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Downloads (Pure) -
Liquid biopsy for pancreatic cancer detection using infrared spectroscopy
Sala, A., Cameron, J. M., Jenkins, C. A., Barr, H., Christie, L., Conn, J. J. A., Evans, T. R. J., Harris, D. A., Palmer, D. S., Rinaldi, C., Theakstone, A. G. & Baker, M. J., 21 Jun 2022, In: Cancers. 14, 13, 15 p., 3048.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Citations (Scopus)6 Downloads (Pure) -
Clinical validation of a spectroscopic liquid biopsy for earlier detection of brain cancer
Cameron, J. M., Brennan, P. M., Antoniou, G., Butler, H. J., Christie, L., Conn, J. J. A., Curran, T., Gray, E., Hegarty, M. G., Jenkinson, M. D., Orringer, D., Palmer, D. S., Sala, A. & Smith, B. R., 22 Feb 2022, In: Neuro-Oncology Advances. 4, 1, 33 p., vdac024.Research output: Contribution to journal › Article › peer-review
Open AccessFile5 Citations (Scopus)17 Downloads (Pure) -
Infra-red Spectroscopy System
Baker, M. J., Hegarty, M., Butler, H. & Palmer, D., 4 Jan 2022, IPC No. G01N21/01, G01N21/25, G01N21/35, G01N21/552, Patent No. US11215553B2, 1 Mar 2017, Priority date 31 Mar 2017, Priority No. GB201705221AResearch output: Patent
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2021
Rapid spectroscopic liquid biopsy for the universal detection of brain tumours
Theakstone, A. G., Brennan, P. M., Jenkinson, M. D., Mills, S. J., Syed, K., Rinaldi, C., Xu, Y., Goodacre, R., Butler, H. J., Palmer, D. S., Smith, B. R. & Baker, M. J., 30 Jul 2021, In: Cancers. 13, 15, 13 p., 3851.Research output: Contribution to journal › Article › peer-review
Open AccessFile11 Citations (Scopus)21 Downloads (Pure) -
Towards physics-based solubility computation for pharmaceuticals to rival informatics
Fowles, D. J., Palmer, D. S., Guo, R., Price, S. L. & Mitchell, J. B. O., 8 Jun 2021, In: Journal of Chemical Theory and Computation . 17, 6, p. 3700-3709 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile7 Citations (Scopus)6 Downloads (Pure) -
Early diagnosis of brain tumours using a novel spectroscopic liquid biopsy
Brennan, P. M., Butler, H. J., Christie, L., Hegarty, M. G., Jenkinson, M. D., Keerie, C., Norrie, J., O'Brien, R., Palmer, D. S., Smith, B. R. & Baker, M. J., 5 Apr 2021, In: Brain Communications. 3, 2, 9 p., fcab056.Research output: Contribution to journal › Article › peer-review
Open AccessFile9 Citations (Scopus)58 Downloads (Pure) -
A comparative investigation of two handheld near-IR spectrometers for direct forensic examination of fibres in-situ
Rashed, H. S., Mishra, P., Nordon, A., Palmer, D. S. & Baker, M. J., 31 Mar 2021, In: Vibrational Spectroscopy. 113, 103205.Research output: Contribution to journal › Article › peer-review
Open AccessFile9 Citations (Scopus)9 Downloads (Pure) -
Early economic evaluation to guide the development of a spectroscopic liquid biopsy for the detection of brain cancer
Gray, E., Cameron, J. M., Butler, H. J., Jenkinson, M. D., Hegarty, M. G., Palmer, D. S., Brennan, P. M. & Baker, M. J., 24 Feb 2021, In: International Journal of Technology Assessment in Health Care. 37, 1, 6 p., e41.Research output: Contribution to journal › Article › peer-review
Open AccessFile8 Citations (Scopus)52 Downloads (Pure) -
2020
Interrogation of IDH1 status in gliomas by Fourier transform infrared spectroscopy
Cameron, J. M., Conn, J. J. A., Rinaldi, C., Sala, A., Brennan, P. M., Jenkinson, M. D., Caldwell, H., Cinque, G., Syed, K., Butler, H. J., Hegarty, M. G., Palmer, D. S. & Baker, M. J., 8 Dec 2020, In: Cancers. 12, 12, 22 p., 3682.Research output: Contribution to journal › Article › peer-review
Open AccessFile6 Citations (Scopus)7 Downloads (Pure) -
Rapid analysis of disease state in liquid human serum combining infrared spectroscopy and "digital drying"
Sala, A., Spalding, K. E., Ashton, K. M., Board, R., Butler, H. J., Dawson, T. P., Harris, D. A., Hughes, C. S., Jenkins, C. A., Jenkinson, M. D., Palmer, D. S., Smith, B. R., Thornton, C. A. & Baker, M. J., 1 Sep 2020, In: Journal of Biophotonics. 13, 9, 10 p., e202000118.Research output: Contribution to journal › Article › peer-review
Open AccessFile11 Citations (Scopus)12 Downloads (Pure) -
Stratifying brain tumour histological sub-types: the application of ATR-FTIR serum spectroscopy in secondary care
Cameron, J. M., Rinaldi, C., Butler, H. J., Hegarty, M. G., Brennan, P. M., Jenkinson, M. D., Syed, K., Ashton, K. M., Dawson, T. P., Palmer, D. S. & Baker, M. J., 27 Jun 2020, In: Cancers. 12, 7, 16 p., 1710.Research output: Contribution to journal › Article › peer-review
Open AccessFile17 Citations (Scopus)8 Downloads (Pure) -
Multi-solvent models for solvation free energy predictions using 3D-RISM hydration thermodynamic descriptors
Subramanian, V., Ratkova, E., Palmer, D. S., Engkvist, O., Fedorov, M. V. & Llinas, A., 22 Jun 2020, In: Journal of Chemical Information and Modeling . 60, 6, p. 2977-2988 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile7 Citations (Scopus)4 Downloads (Pure) -
Exploring ligand stability in protein crystal structures using binding pose metadynamics
Fusani, L., Palmer, D. S., Somers, D. O. & Wall, I. D., 23 Mar 2020, In: Journal of Chemical Information and Modeling . 60, 3, p. 1528-1539 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile29 Citations (Scopus)22 Downloads (Pure) -
2019
Developing infrared spectroscopic detection for stratifying brain tumour patients: glioblastoma multiforme vs. lymphoma
Cameron, J. M., Butler, H. J., Smith, B. R., Hegarty, M. G., Jenkinson, M. D., Syed, K., Brennan, P. M., Ashton, K., Dawson, T., Palmer, D. S. & Baker, M. J., 21 Nov 2019, In: Analyst. 144, 22, p. 6736-6750 15 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile27 Citations (Scopus)24 Downloads (Pure) -
Development of high-throughput ATR-FTIR technology for rapid triage of brain cancer
Butler, H. J., Brennan, P. M., Cameron, J. M., Finlayson, D., Hegarty, M. G., Jenkinson, M. D., Palmer, D. S., Smith, B. R. & Baker, M. J., 8 Oct 2019, In: Nature Communications. 10, 9 p., 4501 .Research output: Contribution to journal › Article › peer-review
Open AccessFile80 Citations (Scopus)15 Downloads (Pure) -
In-Silico Methods to Predict Solubility (in-silico approaches)
McDonagh, J. L., Mitchell, J. B. O., Palmer, D. S. & Skyner, R. E., 2019, Solubility in Pharmaceutical Chemistry. Saal, C. & Nair, A. (eds.). Berlin, p. 71-112 42 p.Research output: Chapter in Book/Report/Conference proceeding › Chapter
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2018
Optimised spectral pre-processing for discrimination of biofluids via ATR-FTIR spectroscopy
Butler, H. J., Smith, B. R., Fritzsch, R., Radhakrishnan, P., Palmer, D. S. & Baker, M. J., 19 Nov 2018, (E-pub ahead of print) In: Analyst.Research output: Contribution to journal › Article › peer-review
Open AccessFile26 Citations (Scopus)15 Downloads (Pure) -
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
Sosnin, S., Misin, M., Palmer, D. S. & Fedorov, M. V., 19 Jul 2018, In: Journal of Physics: Condensed Matter. 30, 7 p., 32LT03 .Research output: Contribution to journal › Article › peer-review
Open AccessFile12 Citations (Scopus)7 Downloads (Pure) -
Health economic evaluation of a serum based blood test for brain tumour diagnosis: exploration of two clinical scenarios
Gray, E., Butler, H. J., Board, R., Brennan, P. M., Chalmers, A. J., Dawson, T., Goodden, J., Hamilton, W., Hegarty, M. G., James, A., Jenkinson, M. D., Kernick, D., Lekka, E., Livermore, L. J., Mills, S. J., O'Neill, K., Palmer, D. S., Vaqas, B. & Baker, M. J., 24 May 2018, In: BMJ Open. 8, 5, 9 p., e017593.Research output: Contribution to journal › Article › peer-review
Open AccessFile26 Citations (Scopus)28 Downloads (Pure) -
Biofluid spectroscopic disease diagnostics: a review on the processes and spectral impact of drying
Cameron, J. M., Butler, H. J., Palmer, D. S. & Baker, M. J., 30 Apr 2018, In: Journal of Biophotonics. 11, 4, 12 p., e201700299.Research output: Contribution to journal › Review article › peer-review
Open AccessFile48 Citations (Scopus)42 Downloads (Pure) -
Comparative molecular field analysis using molecular integral equation theory
Ansari, S. M. & Palmer, D. S., 15 Mar 2018, (E-pub ahead of print) In: Journal of Chemical Information and Modeling . 40 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)26 Downloads (Pure) -
Optimal water networks in protein cavities with GAsol and 3D-RISM
Fusani, L., Wall, I., Palmer, D. & Cortes, A., 15 Jan 2018, (E-pub ahead of print) In: Bioinformatics. 2 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile14 Citations (Scopus)16 Downloads (Pure) -
PRFFECT: a versatile tool for spectroscopists
Smith, B. R., Baker, M. J. & Palmer, D. S., 15 Jan 2018, In: Chemometrics and Intelligent Laboratory Systems. 36 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile20 Citations (Scopus)28 Downloads (Pure) -
2017
Analysis of bodily fluids using infrared spectroscopy for the diagnosis and/or prognosis of cancer
Baker, M. J., Spalding, K., Hughes, C., Palmer, D., Smith, B. R. & Bonnier, F., 28 Dec 2017, IPC No. A61B5/00, G01N33/68, Patent No. WO2017221027A1, 23 Jun 2017, Priority date 24 Apr 2016, Priority No. GB201611057AResearch output: Patent
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On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins
Ansari, S. M., Sørensen, J., Schiøtt, B. & Palmer, D. S., 30 Oct 2017, (E-pub ahead of print) In: Proteins: Structure, Function, and Bioinformatics. p. 1-36 36 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (Scopus)16 Downloads (Pure) -
2016
Salting-out effects by pressure-corrected 3D-RISM
Misin, M., Vainikka, P. A., Fedorov, M. V. & Palmer, D. S., 20 Oct 2016, (Accepted/In press) In: Journal of Chemical Physics.Research output: Contribution to journal › Article › peer-review
Open AccessFile97 Downloads (Pure) -
Are the sublimation thermodynamics of organic molecules predictable?
McDonagh, J., Palmer, D. S., van Mourik, T. & Mitchell, J. B. O., 17 Oct 2016, (E-pub ahead of print) In: Journal of Chemical Information and Modeling . 52 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile21 Citations (Scopus)429 Downloads (Pure) -
Allosteric activation mechanism of bovine chymosin revealed by bias-exchange metadynamics and molecular dynamics simulations
Ansari, S. M., Coletta, A., Kirkeby Skeby, K., Sørensen, J., Schiøtt, B. & Palmer, D. S., 14 Sep 2016, (E-pub ahead of print) In: Journal of Physical Chemistry B. 120, 40, p. 10453-10462 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Citations (Scopus)44 Downloads (Pure) -
Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology
Smith, B. R., Ashton, K. M., Brodbelt, A., Dawson, T., Jenkinson, M. D., Hunt, N. T., Palmer, D. S. & Baker, M. J., 7 Jun 2016, In: Analyst. 141, p. 3668-3678 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile45 Citations (Scopus)130 Downloads (Pure) -
Predicting solvation free energies using parameter-free solvent models
Misin, M., Palmer, D. S. & Fedorov, M. V., 6 Jun 2016, (E-pub ahead of print) In: Journal of Physical Chemistry B. 34 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile21 Citations (Scopus)146 Downloads (Pure) -
Molecular simulation methods to compute intrinsic aqueous solubility of crystalline drug-like molecules
Palmer, D. S. & Fedorov, M. V., 6 May 2016, Computational Pharmaceutical Solid State Chemistry. Abramov, Y. A. (ed.). Hoboken, NJ.: John Wiley & Sons Inc.Research output: Chapter in Book/Report/Conference proceeding › Chapter
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Hydration free energies of molecular ions from theory and simulation
Misin, M., Fedorov, M. V. & Palmer, D. S., 11 Feb 2016, In: Journal of Physical Chemistry B. 120, 5, p. 975-983 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile57 Citations (Scopus)100 Downloads (Pure) -
2015
Fast and general method to predict the physicochemical properties of druglike molecules using the integral equation theory of molecular liquids
Palmer, D. S., Misin, M., Fedorov, M. V. & Llinas, A., 8 Sep 2015, In: Molecular Pharmaceutics. 12, 9, p. 3420–3432 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile21 Citations (Scopus)192 Downloads (Pure) -
Accurate hydration free energies at a wide range of temperatures from 3D-RISM
Misin, M., Fedorov, M. V. & Palmer, D. S., 7 Mar 2015, In: Journal of Chemical Physics. 142, 9, 6 p., 091105.Research output: Contribution to journal › Article › peer-review
Open AccessFile56 Citations (Scopus)224 Downloads (Pure) -
Computational biomolecular design using the integral equation theory of molecular liquids: from drug discovery to bionanotechnology
Palmer, D., 4 Mar 2015.Research output: Contribution to conference › Speech
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Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy
Ratkova, E. L., Palmer, D. S. & Fedorov, M. V., 2015, In: Chemical Reviews. 115, 13, p. 6312–6356 45 p.Research output: Contribution to journal › Literature review › peer-review
Open AccessFile141 Citations (Scopus)243 Downloads (Pure) -
2014
Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids
Palmer, D., Misin, M. & Fedorov, M., 20 Aug 2014, (Unpublished).Research output: Contribution to conference › Speech
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Is there a role for the integral equation theory of molecular liquids in chemical informatics?
Palmer, D. & Fedorov, M., 10 Aug 2014.Research output: Contribution to conference › Speech
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Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?
Palmer, D. S. & Mitchell, J. B. O., 4 Aug 2014, In: Molecular Pharmaceutics. 11, 8, p. 2962–2972 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile74 Citations (Scopus)90 Downloads (Pure) -
Structural interrogation of phosphoproteome identified by mass spectrometry reveals allowed and disallowed regions of phosphoconformation
Somavarapu, A. K., Balakrishnan, S., Gautam, A. K. S., Palmer, D. & Venkatraman, P., 2014, In: BMC Structural Biology. 14, 9, 25 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile8 Citations (Scopus)220 Downloads (Pure) -
2013
Solvent binding analysis and computational alanine scanning of the bovine chymosin-bovine κ-casein complex using molecular integral equation theory
Palmer, D., Sørensen, J. G. J. G., Schiøtt, B. B. & Fedorov, M. V. M. V., 10 Dec 2013, In: Journal of Chemical Theory and Computation . 9, 12, p. 5706-5717 12 p.Research output: Contribution to journal › Article › peer-review
10 Citations (Scopus) -
Protein modelling using molecular integral equation theory: applications to chymosin—κ-casein complexes
Palmer, D., 15 Nov 2013, (Unpublished).Research output: Contribution to conference › Poster
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Computing intrinsic aqueous solubility of crystalline organic molecules
Palmer, D. & Fedorov, M., 4 Sep 2013.Research output: Contribution to conference › Speech
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Hot-spot mapping of the interactions between chymosin and bovine κ-casein
Sørensen, J., Palmer, D. & Schiøtt, B., 8 Jul 2013, In: Journal of Agricultural and Food Chemistry. 61, 33, p. 7949-7959 11 p.Research output: Contribution to journal › Article › peer-review
10 Citations (Scopus) -
Computing intrinsic aqueous solubility of crystalline organic molecules
Palmer, D., 12 Mar 2013, (Unpublished).Research output: Contribution to conference › Poster