Research output per year
Research output per year
- 1 - 50 out of 90 results
Search results
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2024
bbSelect: an open-source tool for performing a 3D pharmacophore-driven diverse selection of R-groups
Rianjongdee, F., Palmer, D., Pickett, S. D., Pogány, P., Tomkinson, N. C. O. & Green, D. V. S., 24 Jun 2024, In: Journal of Chemical Information and Modeling . 64, 12, p. 4687-4699 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile48 Downloads (Pure) -
Bioprocess monitoring applications of an innovative ATR-FTIR spectroscopy platform
Christie, L., Rutherford, S., Palmer, D. S., Baker, M. J. & Butler, H. J., 28 May 2024, In: Frontiers in Bioengineering and Biotechnology. 12, 12 p., 1349473.Research output: Contribution to journal › Article › peer-review
Open AccessFile16 Downloads (Pure) -
CREATE-2: Colorectal cancer & adenoma test evaluation of a multi-omic blood test
Cameron, J. M., Antoniou, G., McHardy, R., Palmer, D., Sala, A. & Baker, M., 22 Mar 2024, In: Cancer Research. 84, 6 Supplement, 7294.Research output: Contribution to journal › Conference abstract › peer-review
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2023
Rapid detection of heart failure using a spectroscopic liquid biopsy
Christie, L., Sala, A., Cameron, J. M., Conn, J. J. A., Palmer, D. S., McGeown, W. J., Cannon, J. A., Sharp, J. & Baker, M. J., 31 Dec 2023, In: Clinical Spectroscopy. 5, 8 p., 100029.Research output: Contribution to journal › Article › peer-review
Open AccessFile36 Downloads (Pure) -
Structure-guided design of a domain-selective bromodomain and extra terminal N-terminal bromodomain chemical probe
Bradley, E., Fusani, L., Chung, C., Craggs, P. D., Demont, E. H., Humphreys, P. G., Mitchell, D. J., Phillipou, A., Rioja, I., Shah, R. R., Wellaway, C. R., Prinjha, R. K., Palmer, D. S., Kerr, W. J., Reid, M., Wall, I. D. & Cookson, R., 14 Dec 2023, In: Journal of Medicinal Chemistry. 66, 23, p. 15728-15749 22 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Citations (Scopus)22 Downloads (Pure) -
504MO Validation of a spectroscopic liquid biopsy for the earlier detection of brain cancer
Cameron, J., Sala, A., Conn, J. J. A., Antoniou, G., Palmer, D. & Baker, M., 20 Oct 2023, In: Annals of Oncology. 34, Supplement 2, 1 p., S394.Research output: Contribution to journal › Conference abstract › peer-review
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583P A rapid blood test for the earlier detection of colorectal cancer
Nobes, J., Cameron, J. M., Sala, A., Antoniou, G., Conn, J. J. A., McHardy, R., Palmer, D. & Baker, M. J., 20 Oct 2023, In: Annals of Oncology. 34, Supplement 2, S425.Research output: Contribution to journal › Conference abstract › peer-review
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1216P A spectroscopic liquid biopsy for the earlier detection of multiple cancer types
Baker, M. J., Cameron, J. M., Sala, A., Antoniou, G., Conn, J. J. A., McHardy, R. G. & Palmer, D. S., 1 Oct 2023, In: Annals of Oncology. 34, Supplement 2, 1 p., S714.Research output: Contribution to journal › Conference abstract › peer-review
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Global serum profiling an opportunity for earlier cancer detection
Sala, A., Cameron, J. M., Brennan, P. M., Crosbie, E. J., Curran, T., Gray, E., Martin-Hirsch, P., Palmer, D. S., Rehman, I. U., Rattray, N. J. W. & Baker, M. J., 15 Aug 2023, In: Journal of Experimental & Clinical Cancer Research. 42, 1, 15 p., 207 .Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (Scopus)18 Downloads (Pure) -
Augmentation of FTIR spectral datasets using Wasserstein generative adversarial networks for cancer liquid biopsies
McHardy, R. G., Antoniou, G., Conn, J. J. A., Baker, M. J. & Palmer, D. S., 6 Jul 2023, (E-pub ahead of print) In: Analyst. 148, 16, p. 3860-3869 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Citations (Scopus)28 Downloads (Pure) -
Recurrent neural networks for time domain modelling of FTIR spectra: application to brain tumour detection
Antoniou, G., Conn, J. J. A., Smith, B. R., Brennan, P. M., Baker, M. J. & Palmer, D. S., 21 Apr 2023, In: Analyst. 148, 8, p. 1770-1776 7 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (Scopus)22 Downloads (Pure) -
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 Citation (Scopus)42 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., 27 Feb 2023, In: Journal of Chemical Information and Modeling . 63, 4, p. 1099-1113 15 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile8 Citations (Scopus)24 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, 1, 18 p., 118.Research output: Contribution to journal › Article › peer-review
Open AccessFile70 Citations (Scopus)22 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 Citation (Scopus)25 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 AccessFile17 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 AccessFile17 Citations (Scopus)32 Downloads (Pure) -
Abstract 5922: Clinical validation of a spectroscopic liquid biopsy for early detection of brain cancer
Cameron, J., Brennan, P., Antoniou, G., Butler, H. J., Loren, C., Conn, J. J. A., Curran, T., Gray, E., Hegarty, M., Jenkinson, M. D., Orringer, D., Palmer, D., Sala, A., Smith, B. & Baker, M., 15 Jun 2022, In: Cancer Research. 82, 12_Supplement, 5922.Research output: Contribution to journal › Conference abstract › peer-review
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Abstract 5923: Rapid spectroscopic liquid biopsy for the early detection of brain tumors
Sala, A., 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., 15 Jun 2022, In: Cancer Research. 82, 12 Supplement, 5923.Research output: Contribution to journal › Conference abstract › peer-review
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Machine learning based detection of pancreatic tumors using the Dxcover® cancer platform
Sala, A., Cameron, J. M., Jenkins, C. A., Barr, H., Loren, C., Conn, J. J., Evans, T. R., Harris, D. A., Palmer, D. S., Rinaldi, C., Theakstone, A. G. & Baker, M. J., 15 Jun 2022, In: Cancer Research. 82, 12-Supplement, 5921.Research output: Contribution to journal › Conference abstract › peer-review
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Machine learning based detection of pancreatic tumors using the Dxcover cancer platform
Baker, M., Sala, A., Cameron, J., Loren, C., Conn, J. J. A. & Palmer, D., 1 Jun 2022, In: Journal of Clinical Oncology. 40, 16 - Suppl, e16275.Research output: Contribution to journal › Conference abstract › peer-review
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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 AccessFile14 Citations (Scopus)44 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 AccessFile26 Citations (Scopus)32 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 AccessFile15 Citations (Scopus)44 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 AccessFile20 Citations (Scopus)82 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 AccessFile16 Citations (Scopus)32 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 AccessFile13 Citations (Scopus)97 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 AccessFile11 Citations (Scopus)25 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 Sept 2020, In: Journal of Biophotonics. 13, 9, 10 p., e202000118.Research output: Contribution to journal › Article › peer-review
Open AccessFile17 Citations (Scopus)31 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 AccessFile27 Citations (Scopus)21 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 AccessFile10 Citations (Scopus)23 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 AccessFile72 Citations (Scopus)43 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 AccessFile35 Citations (Scopus)61 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 AccessFile127 Citations (Scopus)42 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 AccessFile45 Citations (Scopus)63 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 AccessFile13 Citations (Scopus)19 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 AccessFile37 Citations (Scopus)53 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 AccessFile70 Citations (Scopus)82 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 AccessFile3 Citations (Scopus)60 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 AccessFile20 Citations (Scopus)28 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 AccessFile23 Citations (Scopus)47 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 AccessFile3 Citations (Scopus)38 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 AccessFile113 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 AccessFile27 Citations (Scopus)482 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 Sept 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 AccessFile6 Citations (Scopus)59 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 AccessFile54 Citations (Scopus)146 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 AccessFile24 Citations (Scopus)194 Downloads (Pure)