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David Palmer - Publications

Affiliations: 
2004-2008 University of Cambridge, Cambridge, England, United Kingdom 
 2012- University of Strathclyde, Glasgow, Scotland, United Kingdom 
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45 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Bradley E, Fusani L, Chung CW, Craggs PD, Demont EH, Humphreys PG, Mitchell DJ, Phillipou A, Rioja I, Shah RR, Wellaway CR, Prinjha RK, Palmer DS, Kerr WJ, Reid M, et al. Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe. Journal of Medicinal Chemistry. PMID 37967462 DOI: 10.1021/acs.jmedchem.3c00906  0.747
2023 Cameron JM, Sala A, Antoniou G, Brennan PM, Butler HJ, Conn JJA, Connal S, Curran T, Hegarty MG, McHardy RG, Orringer D, Palmer DS, Smith BR, Baker MJ. A spectroscopic liquid biopsy for the earlier detection of multiple cancer types. British Journal of Cancer. PMID 37717120 DOI: 10.1038/s41416-023-02423-7  0.686
2023 McHardy RG, Antoniou G, Conn JJA, Baker MJ, Palmer DS. Augmentation of FTIR spectral datasets using Wasserstein generative adversarial networks for cancer liquid biopsies. The Analyst. PMID 37435822 DOI: 10.1039/d3an00669g  0.76
2023 Antoniou G, Conn JJA, Smith BR, Brennan PM, Baker MJ, Palmer DS. Recurrent neural networks for time domain modelling of FTIR spectra: application to brain tumour detection. The Analyst. PMID 36967685 DOI: 10.1039/d2an02041f  0.418
2023 Fowles DJ, Palmer DS. Solvation entropy, enthalpy and free energy prediction using a multi-task deep learning functional in 1D-RISM. Physical Chemistry Chemical Physics : Pccp. PMID 36806875 DOI: 10.1039/d3cp00199g  0.714
2023 Connal S, Cameron JM, Sala A, Brennan PM, Palmer DS, Palmer JD, Perlow H, Baker MJ. Liquid biopsies: the future of cancer early detection. Journal of Translational Medicine. 21: 118. PMID 36774504 DOI: 10.1186/s12967-023-03960-8  0.744
2023 Conn JGM, Carter JW, Conn JJA, Subramanian V, Baxter A, Engkvist O, Llinas A, Ratkova EL, Pickett SD, McDonagh JL, Palmer DS. 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. Journal of Chemical Information and Modeling. PMID 36758178 DOI: 10.1021/acs.jcim.2c01189  0.725
2022 Sala A, Cameron JM, Jenkins CA, Barr H, Christie L, Conn JJA, Evans TRJ, Harris DA, Palmer DS, Rinaldi C, Theakstone AG, Baker MJ. Liquid Biopsy for Pancreatic Cancer Detection Using Infrared Spectroscopy. Cancers. 14. PMID 35804820 DOI: 10.3390/cancers14133048  0.605
2022 Cameron JM, Brennan PM, Antoniou G, Butler HJ, Christie L, Conn JJA, Curran T, Gray E, Hegarty MG, Jenkinson MD, Orringer D, Palmer DS, Sala A, Smith BR, Baker MJ. Clinical validation of a spectroscopic liquid biopsy for earlier detection of brain cancer. Neuro-Oncology Advances. 4: vdac024. PMID 35316978 DOI: 10.1093/noajnl/vdac024  0.612
2021 Theakstone AG, Brennan PM, Jenkinson MD, Mills SJ, Syed K, Rinaldi C, Xu Y, Goodacre R, Butler HJ, Palmer DS, Smith BR, Baker MJ. Rapid Spectroscopic Liquid Biopsy for the Universal Detection of Brain Tumours. Cancers. 13. PMID 34359751 DOI: 10.3390/cancers13153851  0.376
2021 Brennan PM, Butler HJ, Christie L, Hegarty MG, Jenkinson MD, Keerie C, Norrie J, O'Brien R, Palmer DS, Smith BR, Baker MJ. Early diagnosis of brain tumours using a novel spectroscopic liquid biopsy. Brain Communications. 3: fcab056. PMID 33997782 DOI: 10.1093/braincomms/fcab056  0.619
2021 Fowles DJ, Palmer DS, Guo R, Price SL, Mitchell JBO. Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics. Journal of Chemical Theory and Computation. PMID 33988381 DOI: 10.1021/acs.jctc.1c00130  0.735
2020 Sala A, Spalding KE, Ashton KM, Board R, Butler HJ, Dawson TP, Harris DA, Hughes CS, Jenkins CA, Jenkinson MD, Palmer DS, Smith BR, Thornton CA, Baker MJ. Rapid Analysis of Disease State in Liquid Human Serum combining Infrared Spectroscopy and "Digital Drying". Journal of Biophotonics. PMID 32506784 DOI: 10.1002/jbio.202000118  0.392
2020 Subramanian V, Ratkova E, Palmer DS, Engkvist O, Fedorov MV, Llinas A. Multi-Solvent Models for Solvation Free Energy Predictions using 3D-RISM Hydration Thermodynamic Descriptors. Journal of Chemical Information and Modeling. PMID 32311268 DOI: 10.1021/acs.jcim.0c00065  0.634
2020 Fusani L, Palmer DS, Somers DO, Wall ID. Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics. Journal of Chemical Information and Modeling. PMID 31910338 DOI: 10.1021/acs.jcim.9b00843  0.751
2019 Cameron JM, Butler HJ, Smith BR, Hegarty MG, Jenkinson MD, Syed K, Brennan PM, Ashton K, Dawson T, Palmer DS, Baker MJ. Developing infrared spectroscopic detection for stratifying brain tumour patients: glioblastoma multiforme vs. lymphoma. The Analyst. PMID 31612875 DOI: 10.1039/c9an01731c  0.417
2019 Butler HJ, Brennan PM, Cameron JM, Finlayson D, Hegarty MG, Jenkinson MD, Palmer DS, Smith BR, Baker MJ. Development of high-throughput ATR-FTIR technology for rapid triage of brain cancer. Nature Communications. 10: 4501. PMID 31594931 DOI: 10.1038/s41467-019-12527-5  0.416
2018 Butler HJ, Smith BR, Fritzsch R, Radhakrishnan P, Palmer DS, Baker MJ. Optimised spectral pre-processing for discrimination of biofluids via ATR-FTIR spectroscopy. The Analyst. PMID 30484797 DOI: 10.1039/c8an01384e  0.377
2018 Sosnin S, Misin M, Palmer DS, Fedorov MV. 3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 30: 32LT03. PMID 29964270 DOI: 10.1088/1361-648X/Aad076  0.792
2018 Ansari SM, Palmer DS. Comparative Molecular Field Analysis using Molecular Integral Equation Theory. Journal of Chemical Information and Modeling. PMID 29544055 DOI: 10.1021/acs.jcim.7b00600  0.611
2018 Fusani L, Wall I, Palmer D, Cortes A. Optimal water networks in protein cavities with GAsol and 3D-RISM. Bioinformatics (Oxford, England). PMID 29346514 DOI: 10.1093/Bioinformatics/Bty024  0.77
2017 Ansari SM, Sørensen J, Schiøtt B, Palmer DS. On The Effect of Mutations in Bovine or Camel Chymosin on the Thermodynamics of Binding κ-Caseins. Proteins. PMID 29082609 DOI: 10.1002/Prot.25410  0.579
2016 Misin M, Vainikka PA, Fedorov MV, Palmer DS. Salting-out effects by pressure-corrected 3D-RISM. The Journal of Chemical Physics. 145: 194501. PMID 27875866 DOI: 10.1063/1.4966973  0.775
2016 McDonagh J, Palmer DS, Van Mourik T, Mitchell JB. Are The Sublimation Thermodynamics of organic molecules predictable? Journal of Chemical Information and Modeling. PMID 27749062 DOI: 10.1021/acs.jcim.6b00033  0.785
2016 Ansari SM, Coletta A, Skeby KK, Sørensen J, Schiøtt B, Palmer DS. Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 27628309 DOI: 10.1021/Acs.Jpcb.6B07491  0.561
2016 Misin M, Palmer DS, Fedorov MV. Predicting Solvation Free Energies Using Parameter-Free Solvent Models. The Journal of Physical Chemistry. B. 120: 5724-31. PMID 27270044 DOI: 10.1021/Acs.Jpcb.6B05352  0.79
2016 Smith BR, Ashton KM, Brodbelt A, Dawson T, Jenkinson MD, Hunt NT, Palmer DS, Baker MJ. Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology. The Analyst. PMID 26818218 DOI: 10.1039/c5an02452h  0.446
2016 Misin M, Fedorov MV, Palmer DS. Hydration Free Energies of Molecular Ions from Theory and Simulation. The Journal of Physical Chemistry. B. 120: 975-83. PMID 26756333 DOI: 10.1021/Acs.Jpcb.5B10809  0.779
2015 Palmer DS, Mišin M, Fedorov MV, Llinas A. Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids. Molecular Pharmaceutics. 12: 3420-32. PMID 26212723 DOI: 10.1021/Acs.Molpharmaceut.5B00441  0.801
2015 Ratkova EL, Palmer DS, Fedorov MV. Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy. Chemical Reviews. 115: 6312-56. PMID 26073187 DOI: 10.1021/cr5000283  0.579
2015 Misin M, Fedorov MV, Palmer DS. Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM. The Journal of Chemical Physics. 142: 091105. PMID 25747054 DOI: 10.1063/1.4914315  0.788
2014 Palmer DS, Mitchell JB. Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules? Molecular Pharmaceutics. 11: 2962-72. PMID 24919008 DOI: 10.1021/mp500103r  0.461
2013 Palmer DS, Sørensen J, Schiøtt B, Fedorov MV. Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory. Journal of Chemical Theory and Computation. 9: 5706-17. PMID 26592300 DOI: 10.1021/Ct400605X  0.625
2013 Palmer DS, Sørensen J, Schiøtt B, Fedorov MV. Solvent binding analysis and computational alanine scanning of the bovine chymosin-bovine κ-casein complex using molecular integral equation theory Journal of Chemical Theory and Computation. 9: 5706-5717. DOI: 10.1021/ct400605x  0.562
2012 Palmer DS, McDonagh JL, Mitchell JB, van Mourik T, Fedorov MV. First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. Journal of Chemical Theory and Computation. 8: 3322-3337. PMID 26605739 DOI: 10.1021/ct300345m  0.801
2011 Palmer DS, Chuev GN, Ratkova EL, Fedorov MV. In silico screening of bioactive and biomimetic solutes using Integral Equation Theory. Current Pharmaceutical Design. 17: 1695-708. PMID 21619532  0.623
2011 Palmer DS, Frolov AI, Ratkova EL, Fedorov MV. Toward a universal model to calculate the solvation thermodynamics of druglike molecules: the importance of new experimental databases. Molecular Pharmaceutics. 8: 1423-9. PMID 21619007 DOI: 10.1021/mp200119r  0.639
2011 Frolov AI, Ratkova EL, Palmer DS, Fedorov MV. Hydration thermodynamics using the reference interaction site model: speed or accuracy? The Journal of Physical Chemistry. B. 115: 6011-22. PMID 21488649 DOI: 10.1021/jp111271c  0.654
2010 Palmer DS, Frolov AI, Ratkova EL, Fedorov MV. Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 492101. PMID 21406779 DOI: 10.1088/0953-8984/22/49/492101  0.636
2010 Palmer DS, Sergiievskyi VP, Jensen F, Fedorov MV. Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model. The Journal of Chemical Physics. 133: 044104. PMID 20687630 DOI: 10.1063/1.3458798  0.615
2008 O'Boyle NM, Palmer DS, Nigsch F, Mitchell JB. Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction. Chemistry Central Journal. 2: 21. PMID 18959785 DOI: 10.1186/1752-153X-2-21  0.776
2008 Palmer DS, Llinàs A, Morao I, Day GM, Goodman JM, Glen RC, Mitchell JB. Predicting intrinsic aqueous solubility by a thermodynamic cycle. Molecular Pharmaceutics. 5: 266-79. PMID 18290628 DOI: 10.1021/Mp7000878  0.501
2008 Hughes LD, Palmer DS, Nigsch F, Mitchell JB. Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P. Journal of Chemical Information and Modeling. 48: 220-32. PMID 18186622 DOI: 10.1021/Ci700307P  0.721
2007 Palmer DS, O'Boyle NM, Glen RC, Mitchell JB. Random forest models to predict aqueous solubility. Journal of Chemical Information and Modeling. 47: 150-8. PMID 17238260 DOI: 10.1021/Ci060164K  0.754
2006 Cannon EO, Bender A, Palmer DS, Mitchell JB. Chemoinformatics-based classification of prohibited substances employed for doping in sport. Journal of Chemical Information and Modeling. 46: 2369-80. PMID 17125180 DOI: 10.1021/Ci0601160  0.425
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