Group | John Mitchell | Peter Mann | Eugene Shrimpton-Phoenix | Alumni: Rachael Skyner | Ava Sih-Yu Chen | Rosanna Alderson | Daniel Almonacid | Pedro Ballester | Luna de Ferrari | Gemma Holliday | Robert Lowe | Richard Marchese Robinson | Lazaros Mavridis | James McDonagh | Hamse Mussa | Neetika Nath | Florian Nigsch | Noel O'Boyle | David Palmer
This is a full list of our publications. It may also contain some publications relating to work done by current or recent group members before joining or after leaving us, but is not exhaustive in this repect.
Computational Insights into the Catalytic Mechanism of Is-PETase: An Enzyme Capable of Degrading Poly(ethylene) Terephthalate,
E Shrimpton-Phoenix, JBO Mitchell, M Bühl
Chemistry – A European Journal 28, e202201728 (2022)
doi: 10.1002/chem.202201728
Practical Application of a Bayesian Network Approach to Poultry Epigenetics and Stress,
EAV Rodriguez, F Pertille, C Guerrero-Bosagna, JBO Mitchell, P Jensen, VA Smith
BMC Bioinformatics, 23, 261 (2022)
doi: 10.1186/s12859-022-04800-0
N-strain epidemic model using bond percolation,
P Mann, VA Smith, JBO Mitchell, S Dobson
Physical Review E, 106, 014304 (2022)
doi: 10.1103/PhysRevE.106.014304
Degree correlations in graphs with clique clustering,
P Mann, VA Smith, JBO Mitchell, S Dobson
Physical Review E, 105, 044314 (2022)
doi: 10.1103/PhysRevE.105.044314
Allosteric inhibition of Acinetobacter baumannii ATP phosphoribosyltransferase by protein:dipeptide and protein:protein interactions,
BJ Read, G Fisher, OLR Wissett, TFG Machado, J Nicholson, JBO Mitchell, RG da Silva,
ACS Infectious Diseases. 8: 197-209 (2022)
doi: 10.1021/acsinfecdis.1c00539
EAV Rodriguez, JBO Mitchell, VA Smith,
A Bayesian Network Structure Learning Approach to Identify Genes Associated with Stress in Spleens of Chickens,
Scientific Reports 12, 7482 (2022)
doi: 10.1038/s41598-022-11633-7
Toward physics-based solubility computation for pharmaceuticals to rival informatics,
DJ Fowles, DS Palmer, R Guo, SL Price, JBO Mitchell,
J. Chem. Theor. Comput., 17, 3700-3709 (2021)
doi: 10.1021/acs.jctc.1c00130
Exact formula for bond percolation on cliques,
P Mann, VA Smith, JBO Mitchell, CA Jefferson, S Dobson
Physical Review E, 104, 024304 (2021)
doi: 10.1103/PhysRevE.104.024304
Symbiotic and antagonistic disease dynamics on clustered networks using bond percolation,
P Mann, VA Smith, JBO Mitchell, S Dobson
Physical Review E, 104, 024303 (2021)
doi: 10.1103/PhysRevE.104.024303
Two-pathogen model with competition on clustered networks,
P Mann, VA Smith, JBO Mitchell, S Dobson,
Physical Review E, 103, 062308 (2021)
doi: 10.1103/PhysRevE.103.062308
Cooperative coinfection dynamics on clustered networks,
P Mann, VA Smith, JBO Mitchell, S Dobson,
Physical Review E, 103, 042307 (2021)
doi: 10.1103/PhysRevE.103.042307
Percolation in random graphs with higher-order clustering,
P Mann, VA Smith, JBO Mitchell, S Dobson,
Physical Review E, 103, 012313 (2021)
doi: 10.1103/PhysRevE.103.012313
Random graphs with arbitrary clustering and their applications,
P Mann, VA Smith, JBO Mitchell, S Dobson,
Physical Review E, 103, 012309 (2021)
doi: 10.1103/PhysRevE.103.012309
In silico methods to predict solubility,
J. L. McDonagh, J. B. O. Mitchell, D. S. Palmer & R. E. Skyner,
in Solubility in Pharmaceutical Chemistry (Eds C Saal & A Nair), De Gruyter (2020)
ISBN 978-3-11-055983-5
Three machine learning models for the 2019 Solubility Challenge,
J. B. O. Mitchell,
ADMET & DMPK 8, 215-251 (2020)
doi: 10.5599/admet.835
In silico methods to predict solubility,
J. L. McDonagh, J. B. O. Mitchell, D. S. Palmer & R. E. Skyner,
in Solubility in Pharmaceutical Chemistry (Eds C Saal & A Nair), De Gruyter (2020)
ISBN 978-3-11-055983-5
We are probably not Sims
J. B. O. Mitchell
Science & Christian Belief, 32, 45-62 (2020)
Rational drug design of antineoplastic agents using 3D-QSAR, cheminformatic, and virtual screening approaches
J. Vucicevic, K. Nikolic & J.B.O. Mitchell
Current Medicinal Chemistry, 26, 3874-3889 (2019)
doi: 10.2174/0929867324666170712115411
PMID: 28707592
Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion
M. Addicoat, C. S. Adjiman, M. Arhangelskis, G. J. O. Beran, D. Bowskill, J. G. Brandenburg, D. E. Braun, V. Burger, J. Cole, A. J. Cruz-Cabeza, G. M. Day, V. L. Deringer, R. Guo, A. Hare, J. Helfferich, J. Hoja, L. Iuzzolino, S. Jobbins, N. Marom, D. McKay, J. B. O. Mitchell, S. Mohamed, M. Neumann, S. Nilsson Lill, J. Nyman, A. R. Oganov, P. Piaggi, S. L. Price, S. Reutzel-Edens, I. Rietveld, M. Ruggiero, M. R. Ryder, G. Sastre, J. C. Schön, C. Taylor, A. Tkatchenko, S. Tsuzuki, J. van den Ende, S. M. Woodley, G. Woollam & Q. Zhu
Faraday Discuss, 211, 325-381 (2018)
doi: 10.1039/C8FD90031K
PMID: 30302459
Applications of crystal structure prediction – organic molecular structures: general discussion
C. S. Adjiman, J. G. Brandenburg, D. E. Braun, J. Cole, C. Collins, A. I. Cooper, A. J. Cruz-Cabeza, G. M. Day, M. Dudek, A. Hare, L. Iuzzolino, D. McKay, J. B. O. Mitchell, S. Mohamed, S. Neelamraju, M. Neumann, S. Nilsson Lill, J. Nyman, A. R. Oganov, S. L. Price, A. Pulido, S. Reutzel-Edens, I. Rietveld, M. T. Ruggiero, J. C. Schön, S. Tsuzuki, J. van den Ende, G. Woollam & Q. Zhu
Faraday Discuss, 211, 493-539 (2018)
doi: 10.1039/C8FD90032A
PMID: 30285020
Applications of crystal structure prediction – inorganic and network structures: general discussion
V. Burger, F. Claeyssens, D. W. Davies, G. M. Day, M. S. Dyer, A. Hare, Y. Li, C. Mellot-Draznieks, J. B. O. Mitchell, S. Mohamed, A. R. Oganov, S. L. Price, M. Ruggiero, M. R. Ryder, G. Sastre, J. C. Schön, P. Spackman, S. M. Woodley & Q. Zhu
Faraday Discuss, 211, 613-642 (2018)
doi: 10.1039/C8FD90034E
PMID: 30298165
Artificial Intelligence in Pharmaceutical Research and Development
J.B.O. Mitchell
Future Medicinal Chemistry, 10:1529-1531 (2018)
doi: 10.4155/fmc-2018-0158
PMID: 29966438
Lagrangian and Hamiltonian Dynamics
P. Mann
Oxford University Press (2018)
ISBN: 9780198822387
Can human experts predict solubility better than computers?
S. Boobier, A. Osbourn & J.B.O. Mitchell
Journal of Cheminformatics, 9:63 (2017)
doi: 10.1186/s13321-017-0250-y
PMID: 29238891
Enzyme function and its evolution
J.B.O. Mitchell
Current Opinion in Structural Biology, 47: 151-156 (2017)
doi: 10.1016/j.sbi.2017.10.004
PMID: 29107208
Probing the average distribution of water in organic hydrate crystal structures with radial distribution functions (RDFs)
R.E. Skyner, J.B.O. Mitchell & C.R. Groom
CrystEngComm, 19, 641-652 (2017)
doi: 10.1039/C6CE02119K
Are the sublimation thermodynamics of organic molecules predictable?
J.L. McDonagh, D.S. Palmer, T. van Mourik & J.B.O. Mitchell
J. Chem. Inf. Model., 56, 2162-2179 (2016)
doi: 10.1021/acs.jcim.6b00033
Drug design for CNS diseases: polypharmacological profiling of compounds using cheminformatic, 3D-QSAR and virtual screening methodologies
K. Nikolic, L. Mavridis, T. Djikic, J. Vucicevic, D. Agbaba, K. Yelekci & J.B.O. Mitchell
Frontiers in Neuroscience, 10:265, 18-38 (2016)
doi: 10.3389/fnins.2016.00265
A Random Forest Model for Predicting Allosteric and Functional Sites on Proteins
A.S.-Y. Chen, N.J. Westwood, P. Brear, G.W. Rogers, L. Mavridis & J.B.O. Mitchell
Molecular Informatics, 35, 125-135 (2016)
doi: 10.1002/minf.201500108
A note on utilising binary features as ligand descriptors
H.Y. Mussa, J.B.O. Mitchell & R.C. Glen
Journal of Cheminformatics, 7:58 (2015)
doi: 10.1186/s13321-015-0105-3
PMID: 26628925
Enzyme Mechanism Prediction: A Template Matching Problem on InterPro Signature Subspaces
H.Y. Mussa, L. De Ferrari & J.B.O. Mitchell
BMC Research Reports, 8:744 (2015)
doi: 10.1186/s13104-015-1730-7
PMID: 26634450
Why do sequence signatures predict enzyme mechanism? Homology versus Chemistry
K.E. Beattie, L. De Ferrari & J.B.O. Mitchell
Evolutionary Bioinformatics, 11, 267-274 (2015)
doi: 10.4137/EBO.S31482
PMID: 26740739
Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation
J.L. McDonagh, T. van Mourik & J.B.O. Mitchell
Molecular Informatics, 34, 715-724 (2015)
doi: 10.1002/minf.201500052
The Parzen Window method: In terms of two vectors and one matrix
H.Y. Mussa, J.B.O. Mitchell & A.M. Afzal
Pattern Recognition Letters, 63, 30-35 (2015)
doi: 10.1016/j.patrec.2015.06.002
PMID: 26435560
Verifying the fully "Laplacianised" posterior Naive Bayesian approach and more
H.Y. Mussa, D. Marcus, J.B.O. Mitchell & R.C. Glen
Journal of Cheminformatics, 7:27 (2015)
doi: 10.1186/s13321-015-0075-5
PMID: 26075027
Greedy and Linear Ensembles of Machine Learning Methods Outperform Single Approaches for QSPR Regression Problems
W. Kew & J.B.O. Mitchell
Molecular Informatics 34, 634-647 (2015)
doi: 10.1002/minf.201400122
A Review of Methods for the Calculation of Solution Free Energies and the Modelling of Systems in Solution
R.E. Skyner, J.L. McDonagh, C.R. Groom, T. van Mourik & J.B.O. Mitchell
Physical Chemistry Chemical Physics, 17, 6174-6191 (2015)
doi: 10.1039/C5CP00288E
PMID: 25660403
Predicting targets of compounds against neurological diseases using cheminformatic methodology
K. Nikolic, L. Mavridis, O.M. Bautista-Aguilera, J. Marco-Contelles, H. Stark, M. do Carmo Carreiras, I. Rossi, P. Massarelli, D. Agbaba, R.R. Ramsay & J.B.O. Mitchell
Journal of Computer-Aided Molecular Design, 29, 183-188 (2015)
doi: 10.1007/s10822-014-9816-1
PMID: 25425329
One origin for metallo-β-lactamase activity, or two? An investigation assessing a diverse set of reconstructed ancestral sequences based on a sample of phylogenetic trees
R.G. Alderson, D. Barker & J.B.O. Mitchell
Journal of Molecular Evolution, 79, 117-129 (2014)
doi: 10.1007/s00239-014-9639-7
PMID: 25185655
Is Experimental Data Quality the Limiting Factor in Predicting the Aqueous Solubility of Druglike Molecules?
D.S. Palmer & J.B.O. Mitchell
Molecular Pharmaceutics, 11, 2962-2972 (2014)
doi: 10.1021/mp500103r
PMID: 24919008
The Natural History of Biocatalytic Mechanisms
N. Nath, J.B.O. Mitchell & G. Caetano-Anollés
PLoS Computational Biology, 10, e1003642 (2014)
doi: 10.1371/journal.pcbi.1003642
PMID: 24874434
From sequence to enzyme mechanism using multi-label machine learning
L. De Ferrari & J.B.O. Mitchell
BMC Bioinformatics, 15:150 (2014)
doi: 10.1186/1471-2105-15-150
PMID: 24885296
Uniting Cheminformatics and Chemical Theory to Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
J.L. McDonagh, N. Nath, L. De Ferrari, T. van Mourik & J.B.O. Mitchell
J. Chem. Inf. Model., 54, 844-856 (2014)
doi: 10.1021/ci4005805
PMID: 24564264
Machine learning methods in chemoinformatics
J.B.O. Mitchell
WIREs Comput. Mol. Sci., 4, 468-481 (2014)
doi: 10.1002/wcms.1183
PMID: 25285160
PFClust: an optimised implementation of a parameter-free clustering algorithm
K. Musayeva, T. Henderson, J.B.O. Mitchell & L. Mavridis
Source Code for Biology and Medicine, 9:5 (2014)
doi: 10.1186/1751-0473-9-5
PMID: 24490618
Full "Laplacianised" posterior naive Bayesian algorithm
H.Y. Mussa, J.B.O. Mitchell & R.C. Glen
Journal of Cheminformatics, 5:37 (2013)
doi: 10.1186/1758-2946-5-37
PMID: 23968281
4273pi: Bioinformatics education on low cost ARM hardware
D. Barker, D.E.K. Ferrier, P.W.H. Holland, J.B.O. Mitchell, H. Plaisier, M.G. Ritchie & S.D. Smart
BMC Bioinformatics, 14:243 (2013)
doi: 10.1186/1471-2105-14-243
PMID: 23937194
In silico target predictions: defining a benchmarking dataset and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt Window
A. Koutsoukas, R. Lowe, Y. KalantarMotamedi, H. Y. Mussa, W. Klaffke, J. B. O. Mitchell, R. C. Glen & A. Bender
J. Chem. Inf. Model. 53, 1957-1966 (2013)
doi: 10.1021/ci300435j
PMID 23829430
PFClust: a novel parameter free clustering algorithm
L. Mavridis, N. Nath & J.B.O. Mitchell
BMC Bioinformatics, 14:213 (2013)
doi: 10.1186/1471-2105-14-213
PMID 23819480
Predicting the protein targets for athletic performance-enhancing substances
L. Mavridis & J.B.O. Mitchell
Journal of Cheminformatics, 5:31 (2013)
doi: 10.1186/1758-2946-5-31
PMID 23800040
Enzyme Informatics
R.G. Alderson, L. De Ferrari, L. Mavridis, J.L. McDonagh, J.B.O. Mitchell & N. Nath
Current Topics in Medicinal Chemistry, 12, 1911-1923 (2012)
doi: 10.2174/1568026611209061911
PMID 23116471
Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification
P.J. Ballester, M. Mangold, N.I. Howard, R.L. Marchese Robinson, C. Abell, J. Blumberger & J.B.O. Mitchell
J. R. Soc. Interface, 9, 3196-3207 (2012)
doi: 10.1098/rsif.2012.0569
PMID 22933186
First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
D.S. Palmer, J.L. McDonagh, J.B.O. Mitchell, T. van Mourik & M.V. Fedorov
J. Chem. Theory Comput., 8, 3322-3337 (2012)
doi: 10.1021/ct300345m
Is EC class predictable from reaction mechanism?
N. Nath & J.B.O. Mitchell
BMC Bioinformatics, 13:60 (2012)
doi: 10.1186/1471-2105-13-60
PMID 22530800
The challenges involved in modeling toxicity data in silico: a review.
M.P. Gleeson, S. Modi, A. Bender, R.L. Marchese Robinson, J. Kirchmair, M. Promkatkaew, S. Hannongbua & R.C. Glen
Curr Pharm Des., 18, 1266-1291 (2012)
PMID 22316153
Predicting the mechanism of phospholipidosis
R. Lowe, H.Y. Mussa, F. Nigsch, R.C. Glen & J.B.O. Mitchell
Journal of Cheminformatics, 4:2 (2012)
doi: 10.1186/1758-2946-4-2
PMID 22281160
Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier
R. Lowe, H.Y. Mussa, J.B.O. Mitchell & R.C. Glen
Journal of Chemical Information and Modeling, 51, 1539-1544 (2011)
doi: 10.1021/ci200128w
PMID 21696153
Characterising the complexity of enzymes based on their mechanisms and structures using a bio-computational analysis
G.L. Holliday, J.D. Fischer, J.B.O. Mitchell & J.M. Thornton
FEBS Journal, 278, 3835-3845 (2011)
doi: 10.1111/j.1742-4658.2011.08190.x
PMID 21605342
Comments on “Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets”: Significance for the Validation of Scoring Functions
P.J. Ballester & J.B.O. Mitchell
Journal of Chemical Information and Modeling, 51, 1739-1741 (2011)
doi: 10.1021/ci200057e
PMID 21591735
Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results
R. L. Marchese Robinson, R.C. Glen & J.B.O. Mitchell
Molecular Informatics, 30, 443-458 (2011)
doi: 10.1002/minf.201000159
Informatics, machine learning and computational medicinal chemistry
J.B.O. Mitchell
Future Medicinal Chemistry, 3, 451-467 (2011)
doi: 10.4155/fmc.11.11
PMID 21452981
Ask the experts: focus on computational chemistry
J. Bajorath, M. L. Barreca, A. Bender, R. Bryce, M. Hutter, C. Laggner, C. Laughton, Y. Martin, J. B. O. Mitchell, A. Padova, S. Renner, P. M. Selzer, W. Sherman, W. Sippl, C. Taft, T. Tuccinardi, G. Vistoli & P. Willett
Future Medicinal Chemistry, 3, 909-921 (2011)
doi: 10.4155/fmc.11.57
PMID 21707395
Predicting Phospholipidosis using Machine Learning
R. Lowe, R.C. Glen & J.B.O. Mitchell
Molecular Pharmaceutics, 7, 1708-1714 (2010)
doi: 10.1021/mp100103e
PMID 20799726
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
P.J. Ballester & J.B.O. Mitchell
Bioinformatics, 26, 1169-1175 (2010)
doi: 10.1093/bioinformatics/btq112
PMID 20236947
Quantitative Comparison of Catalytic Mechanisms and Overall Reactions in Convergently Evolved Enzymes: Implications for Classification of Enzyme Function
D.E. Almonacid, E.R. Yera, J.B.O. Mitchell & P.C. Babbitt
PLoS Computational Biology, 6:e1000700 (2010)
doi: 10.1371/journal.pcbi.1000700
PMID 20300652
Understanding the functional roles of amino acid residues in enzyme catalysis
G.L. Holliday, J.B.O. Mitchell & J.M. Thornton
Journal of Molecular Biology, 390, 560-577 (2009)
doi: 10.1016/j.jmb.2009.05.015
PMID 19447117
Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase
L.M. Blomberg, M. Mangold, J.B.O. Mitchell & J. Blumberger
J. Chem. Theory Comput., 5, 1284-1294 (2009)
doi: 10.1021/ct800480d
Computational Toxicology: An Overview of the Sources of Data and of Modelling Methods
F. Nigsch, N.J.M. Macaluso, J.B.O. Mitchell & D. Zmuidinavicius
Expert Opinion on Drug Metabolism and Toxicology, 5, 1-14 (2009)
doi: 10.1517/17425250802660467
PMID 19236225
Simultaneous Feature Selection and Parameter Optimisation using an Artificial Ant Colony: Case Study of Melting Point Prediction
N.M. O'Boyle, D.S. Palmer, F. Nigsch & J.B.O. Mitchell
Chemistry Central Journal, 2:21 (2008)
doi: 10.1186/1752-153X-2-21
PMID 18959785
Ligand-Target Prediction using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics
F. Nigsch, A. Bender, J. L. Jenkins & J.B.O. Mitchell
Journal of Chemical Information and Modeling, 48, 2313-2325 (2008)
doi: 10.1021/ci800079x
PMID 19055411
Toxicological Relationships Between Proteins Obtained from Protein Target Predictions of Large Toxicity Databases
F. Nigsch & J.B.O. Mitchell
Toxicology and Applied Pharmacology, 231, 225-234 (2008)
doi: 10.1016/j.taap.2008.05.007
PMID 18589467
Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
D.S. Palmer, A. Llinàs, I. Morao, G.M. Day, J.M. Goodman, R.C. Glen & J.B.O. Mitchell
Molecular Pharmaceutics, 5, 266-279 (2008)
doi: 10.1021/mp7000878
PMID 18290628
Electronic Reprint Available here
Novel Hybrid Ultrafast Shape Descriptor Method for use in Virtual Screening
E.O. Cannon, F. Nigsch & J.B.O. Mitchell
Chemistry Central Journal 2:3 (2008)
doi: 10.1186/1752-153X-2-3
PMID 18282294
How to Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow
F. Nigsch & J.B.O. Mitchell
Journal of Chemical Information and Modeling, 48, 306-318 (2008)
doi: 10.1021/ci700350n
PMID 18220378
Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P
L.D. Hughes, D.S. Palmer, F. Nigsch & J.B.O. Mitchell
Journal of Chemical Information and Modeling, 48, 220-232 (2008)
doi: 10.1021/ci700307p
PMID 18186622
Electronic Reprint Available here
In Vitro Models For Processes Involved In Intestinal Absorption
F. Nigsch, W. Klaffke & S. Miret
Expert Opinion on Drug Metabolism and Toxicology, 3, 545-556 (2007)
doi: 10.1517/17425225.3.4.545
The Chemistry of Protein Catalysis
G.L. Holliday, D.E. Almonacid, J.B.O. Mitchell & J.M. Thornton
Journal of Molecular Biology, 372, 1261-1277 (2007)
doi: 10.1016/j.jmb.2007.07.034
PMID 17727879
The Geometry of Interactions Between Catalytic Residues and their Substrates
J.W. Torrance, G.L. Holliday, J.B.O. Mitchell & J.M. Thornton
Journal of Molecular Biology, 369, 1140-1152 (2007)
doi: 10.1016/j.jmb.2007.03.055
PMID 17466330
Using Reaction Mechanism to Measure Enzyme Similarity
N.M. O'Boyle, G.L. Holliday, D.E. Almonacid & J.B.O. Mitchell
Journal of Molecular Biology, 368, 1484-1499 (2007)
doi: 10.1016/j.jmb.2007.02.065
PMID 17400244
Support Vector Inductive Logic Programming Outperforms the Naive Bayes Classifier and Inductive Logic Programming for the Classification of Bioactive Chemical Compounds
E.O. Cannon, A. Amini, A. Bender, M.J.E. Sternberg, S.H. Muggleton, R.C. Glen & J.B.O. Mitchell
Journal of Computer-Aided Molecular Design, 21, 269-280 (2007)
doi: 10.1007/s10822-007-9113-3
PMID 17387437
A Semiempirical Approach to the Intra-Phycocyanin and Inter-Phycocyanin Fluorescence Resonance Energy-Transfer Pathways in Phycobilisomes
Adelio R. Matamala, Daniel E. Almonacid, Maximiliano F. Figueroa, Jose Martinez-Oyanedel and Marta C. Bunster
Journal of Computational Chemistry, 28, 1200-1207 (2007)
doi: 10.1002/jcc.20628
Scoring Functions and Enrichment: A Case Study on Hsp90
C. Konstantinou-Kirtay, J.B.O. Mitchell & J.A. Lumley
BMC Bioinformatics, 8:27 (2007)
doi: 10.1186/1471-2105-8-27
PMID 17257425
The structure at 2 A resolution of Phycocyanin from Gracilaria chilensis and the energy transfer network in a PC-PC complex
Carlos Contreras-Martel, Adelio Matamala, Carola Bruna, German Poo-Caamano, Daniel Almonacid, Maximiliano Figueroa, Jose Martínez-Oyanedel and Marta Bunster
Biophysical Chemistry, 125, 388-396 (2007)
doi: 10.1016/j.bpc.2006.09.014
Random Forest Models to Predict Aqueous Solubility
D.S. Palmer, N.M. O'Boyle, R.C. Glen & J.B.O. Mitchell
Journal of Chemical Information and Modeling, 47, 150-158 (2007)
doi: 10.1021/ci060164k
PMID 17238260
Electronic Reprint Available here
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms
G.L. Holliday, D.E. Almonacid, G.J. Bartlett, N.M. O'Boyle, J.W. Torrance, P. Murray-Rust, J.B.O. Mitchell
& J.M. Thornton
Nucleic Acids Research, 35, D515-D520 (2007)
doi: 10.1093/nar/gkl774
PMID 17082206
Full text freely available: Open Access click here
Melting Point Prediction Employing k-nearest Neighbor Algorithms and Genetic Parameter Optimization
F. Nigsch, A. Bender, B. van Buuren, J. Tissen, E. Nigsch & J.B.O. Mitchell
Journal of Chemical Information and Modeling, 46, 2412-2422 (2006)
doi: 10.1021/ci060149f
PMID 17125183
Electronic Reprint Available here
Chemoinformatics-based Classification of Prohibited Substances Employed for Doping in Sport
E.O. Cannon, A. Bender, D.S. Palmer & J.B.O. Mitchell
Journal of Chemical Information and Modeling, 46, 2369-2380 (2006)
doi: 10.1021/ci0601160
PMID 17125180
Electronic Reprint Available here
Classifying the World Anti-Doping Agency's 2005 Prohibited List Using the Chemistry Development Kit Fingerprint
E.O. Cannon & J.B.O. Mitchell
Lecture Notes in Bioinformatics, 4216, 173-182 (2006)
doi: 10.1007/11875741
Electronic Preprint Available here
Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions
G.L. Holliday, P. Murray-Rust & H.S. Rzepa
Journal of Chemical Information and Modeling, 46, 145-157 (2006)
doi: 10.1021/ci0502698
PMID 16426051
MACiE: a database of enzyme reaction mechanisms
G.L. Holliday, G.J. Bartlett, D.E. Almonacid, N.M. O'Boyle, P. Murray-Rust, J.M. Thornton & J.B.O. Mitchell
Bioinformatics, 21, 4315-4316 (2005)
doi: 10.1093/bioinformatics/bti693
PMID 16188925
Full text freely available: Open Access click here
Communication and re-use of chemical information in bioscience
P. Murray-Rust, J.B.O. Mitchell & H.S. Rzepa
BMC Bioinformatics, 6:180 (2005)
doi: 10.1186/1471-2105-6-180
PMID 16026614
Chemistry in Bioinformatics
P. Murray-Rust, J.B.O. Mitchell & H.S. Rzepa
BMC Bioinformatics, 6:141 (2005)
doi: 10.1186/1471-2105-6-141
PMID 15941476
Knowledge Based Potentials: the Reverse Boltzmann Methodology, Virtual Screening and Molecular Weight Dependence
C. Konstantinou Kirtay, J.B.O. Mitchell & J.A. Lumley
QSAR & Combinatorial Science, 24, 527-536 (2005)
doi: 10.1002/qsar.200430926
Elucidating excited state electronic structure and intercomponent interactions in multicomponent and supramolecular systems
Chem. Soc. Rev., 8, 641 (2005)
Ground- and excited-state electronic structure of an emissive pyrazine-bridged ruthenium(II) dinuclear complex
J. Am. Chem. Soc., 127, 1229 (2005)
Ground vs. excited state interaction in ruthenium-thienyl dyads: implications for through bond interactions in multicomponent systems
J. Mol. Struct., 735-736, 123 (2005)
Kinetics of the polymer collapse transition: The role of hydrodynamics
N. Kikuchi, J. F. Ryder, C. M. Pooley and J. M. Yeomans
Physical Review E, 71, 061804 (2005)
Predicting protein-ligand binding affinities: a low scoring game?
P. M. Marsden, D. Puvanendrampillai, J.B.O. Mitchell & R. C. Glen
Organic & Biomolecular Chemistry, 2, 3267-3273 (2004)
doi: 10.1039/B409570G
PMID 15534704
A structure-odour relationship study using EVA descriptors and hierarchical clustering
S. Takane & J.B.O. Mitchell
Organic & Biomolecular Chemistry, 2, 3250-3255 (2004)
doi: 10.1039/B409802A
PMID 15534702
CMLSnap: Animated Reaction Mechanisms
G.L. Holliday, J.B.O. Mitchell & P. Murray-Rust
Internet Journal of Chemistry, 7, 4 (2004)
Comparative evaluation of five scoring functions for accurate prediction of protein-ligand binding energy
D. Puvanendrampillai, P. M. Marsden, J.B.O. Mitchell & R. C. Glen
Abstracts of Papers of the American Chemical Society 227: 224-COMP Part 1 MAR 28 2004
Assessment of intercomponent interaction in phenylene bridged dinuclear ruthenium(II) and osmium(II) polypyridyl complexes
Dalton Trans., 3943 (2004)
Synthesis and characterisation of ruthenium complexes containing a pendent catechol ring
Dalton Trans., 514 (2004)
Classification and Computer Representation of Enzyme Reactions. Progress Towards the Development of MACiE
G.L. Holliday, G.J. Bartlett, P. Murray-Rust, J.M. Thornton & J.B.O. Mitchell
Abstracts of Papers of the American Chemical Society 226: 099-CINF Part 1 SEP 2003
Triazinone Tautomers: Solid Phase Energetics
J. Bailey, L.J. Kettle, J.C. Cherryman & J.B.O. Mitchell
CrystEngComm, 5, 498-502 (2003)
doi: 10.1039/b313124f
Electronic Reprint Available by emailed request
Can we Predict Lattice Energy from Molecular Structure?
C. Ouvrard & J.B.O. Mitchell
Acta Crystallographica B59, 676-685 (2003)
doi: 10.1107/S0108768103019025
PMID 14586090
Electronic Reprint Available here
Protein Ligand Database (PLD): Additional Understanding of the Nature and Specificity of Protein-Ligand Complexes
D. Puvanendrampillai & J.B.O. Mitchell
Bioinformatics, 19, 1856-1857 (2003)
doi: 10.1093/bioinformatics/btg243
PMID 14512362
D-Amino Acid Residues in Peptides and Proteins
J.B.O. Mitchell & J. Smith
Proteins: Structure, Function & Genetics, 50, 563-571 (2003)
doi: 10.1002/prot.10320
PMID 12577262
Transport coefficients of a mesoscopic fluid dynamics model
N. Kikuchi, C. M. Pooley, J. F. Ryder and J. M. Yeomans
Journal of Chemical Physics, 119, 6388 (2003)
Sequence-Dependent DNA Structure: A Database of Octamer Structural Parameters
Eleanor J. Gardiner, Christopher A. Hunter, Martin J. Packer, David S. Palmer and Peter Willett
J. Mol. Biol. 332, 1025-1035 (2003)
Highly electron rich alkyl- and dialkyl- N-pyrrolidinyl phosphines: An evaluation of their electronic and structural properties
M L. Clarke, G. L. Holliday, A M. Z. Slawin, and J. D Woollins
J. Chem. Soc., Dalton Trans., 6, 1093-1103, (2002)
The Relationship Between the Sequence Identities of Alpha Helical Proteins in the PDB and the Molecular Similarities of their Ligands
J.B.O. Mitchell
Journal of Chemical Information and Computer Sciences, 41, 1617-1622 (2001)
doi: 10.1021/ci010364q
PMID 11749588
Anisotropic Repulsion Potentials for Cyanuric Chloride (C3N3Cl3) and their Application to Modeling the Crystal Structures of Azaaromatic Chlorides
J.B.O. Mitchell, S.L. Price, M. Leslie, D. Buttar & R.J. Roberts
J. Phys. Chem. A., 105, 9961-9971 (2001)
doi: 10.1021/jp0125350
The Determination of the Crystal Structure of Anhydrous Theophylline by X-ray Powder Diffraction with a Systematic Search Algorithm, Lattice
Energy Calculations and 13C and 15N Solid-state NMR: A Question of Polymorphism in a Given Unit Cell
E.D.L. Smith, R.B. Hammond, K.J. Roberts, M.J. Jones, J.B.O. Mitchell, S.L. Price, R.K. Harris, D.C. Apperley, J.C. Cherryman & R. Docherty
J. Phys. Chem. B., 105, 5818-5826 (2001)
doi: 10.1021/jp002060x
Evaluation of a Knowledge-Based Potential of Mean Force for Scoring Docked Protein-Ligand Complexes
I. Nobeli, J.B.O. Mitchell, A. Alex & J.M. Thornton
Journal of Computational Chemistry, 22, 673-688 (2001)
doi: 10.1002/jcc.1036
First examples of M-Se-P-N-N heterocycles
M L Clarke, G L Holliday, A M Z Slawin and J D Woollins
Inorg.Chem.Comm, 4, 115-118 (2001)
A Systematic Non-empirical Method of Deriving Model Intermolecular Potentials for Organic Molecules: Application to Amides
J.B.O. Mitchell & S.L. Price
J. Phys. Chem. A., 104, 10958-10971 (2000)
doi: 10.1021/jp002400e
Electrostatic Factors in DNA Intercalation
C. Medhi, J.B.O. Mitchell, S.L. Price & A.B. Tabor
Biopolymers (Nucleic Acid Science), 52, 84-93 (1999)
doi: 10.1002/1097-0282(1999)52:2<84::AID-BIP2>3.0.CO;2-S
PMID 10898854
BLEEP - Potential of Mean Force Describing Protein-Ligand Interactions:
II. Calculation of Binding Energies and Comparison with Experimental Data
J.B.O. Mitchell, R.A. Laskowski, A. Alex, M.J. Forster & J.M. Thornton
Journal of Computational Chemistry, 20, 1177-1185 (1999)
doi: 10.1002/(SICI)1096-987X(199908)20:11<1177::AID-JCC8>3.0.CO;2-0
BLEEP - Potential of Mean Force Describing Protein-Ligand Interactions:
I. Generating Potential
J.B.O. Mitchell, R.A. Laskowski, A. Alex & J.M. Thornton
Journal of Computational Chemistry, 20, 1165-1176 (1999)
doi: 10.1002/(SICI)1096-987X(199908)20:11<1165::AID-JCC7>3.0.CO;2-A
SATIS: Atom Typing from Chemical Connectivity
J.B.O. Mitchell, A. Alex & M. Snarey
Journal of Chemical Information and Computer Sciences, 39, 751-757 (1999)
doi: 10.1021/ci9904214
Protein Folds and Functions
A.C.R. Martin, C.A. Orengo, E.G. Hutchinson, S. Jones, M. Karmirantzou, R.A. Laskowski, J.B.O. Mitchell, C. Taroni & J.M. Thornton
Structure, 6, 875-884 (1998)
doi: 10.1016/S0969-2126(98)00089-6
PMID 9687369
Design, Synthesis and Structure of a Zinc Finger with an Artificial beta-turn
J.H. Viles, S.U. Patel, J.B.O. Mitchell, C.M. Moody, D.E. Justice, J. Uppenbrink, P.M. Doyle, C.J. Harris, P.J. Sadler & J.M. Thornton
J. Mol. Biol., 279, 973-986 (1998)
doi: 10.1006/jmbi.1998.1764
PMID 9642075
Non-Randomness in Side-Chain Packing: The Distribution of Interplanar Angles
J.B.O. Mitchell, R.A. Laskowski & J.M. Thornton
Proteins: Structure, Function & Genetics, 29, 370-380 (1997)
PMID 9365991
Multiple Solution Conformations of the Integrin-Binding Cyclic Pentapeptide Cyclo-[Ser-D-Leu-Asp-Val-Pro]:
Analysis of the (phi,psi) Space Available to Cyclic Pentapeptides
J.H. Viles, J.B.O. Mitchell, S.L. Gough, P.M. Doyle, C.J. Harris, P.J. Sadler & J.M. Thornton
Eur. J. Biochem., 242, 352-362 (1996)
doi: 10.1111/j.1432-1033.1996.0352r.x
PMID 8973654
Multipole-Based Calculation of the Polarization Energy
J.B.O. Mitchell
Theoretica Chimica Acta, 94, 287-295 (1996)
doi: 10.1007/BF00213713
Protein Recognition of Adenylate: An Example of a Fuzzy Recognition Template
S.L. Moodie, J.B.O. Mitchell & J.M. Thornton
J. Mol. Biol., 263, 486-500 (1996)
doi: 10.1006/jmbi.1996.0591
PMID 8918603
Modelling the
Interactions of Protein Side-chains
J.B.O. Mitchell, J.M. Thornton & S.L. Price
in `Modelling of Biomolecular Structures and Mechanisms' (eds. A. Pullman, J. Jortner & B. Pullman), (1995) pp. 119-135. (Proceedings of the 27th Jerusalem Symposium in Quantum Chemistry and Biochemistry, 1994)
Also published in Molecular Engineering, 5, 89-105 (1995)
doi: 10.1007/BF00999581
Amino / Aromatic Interactions in Proteins: Is the Evidence Stacked Against Hydrogen Bonding?
J.B.O. Mitchell, C.L. Nandi, I.K. McDonald, J.M. Thornton & S.L. Price
J. Mol. Biol., 239, 315-331 (1994)
doi: 10.1006/jmbi.1994.1370
PMID 8196060
Gaussian Multipoles in Practice: Electrostatic Energies for Intermolecular Potentials
R.J. Wheatley & J.B.O. Mitchell
J. Comp. Chem., 15, 1187-1198 (1994)
doi: 10.1002/jcc.540151102
Amino-Aromatic Interactions
J.B.O. Mitchell, C.L. Nandi, S. Ali, I.K. McDonald, J.M. Thornton, S.L. Price & J. Singh
Nature, 366, 413 (1993)
doi: 10.1038/366413a0
Protein Structures and Complexes: What they Reveal About the Interactions that Stabilize them
J.M. Thornton, M.W. MacArthur, I.K. McDonald, D.T. Jones, J.B.O. Mitchell, C.L. Nandi, S.L. Price & M.J.J.M. Zvelebil
Phil. Trans. R. Soc. Lond. A, 345, 113-129 (1993)
doi: 10.1098/rsta.1993.0123
A Comparison of Three Theoretical Approaches to the Study of Side-chain Interactions in Proteins
J.B.O. Mitchell, C.L. Nandi, J.M. Thornton, S.L. Price, J. Singh & M. Snarey
J. Chem. Soc. Faraday Trans., 89, 2619-2630 (1993)
doi: 10.1039/FT9938902619
Towards an Understanding of the Arginine-Aspartate Interaction
J.B.O. Mitchell, J.M. Thornton, J. Singh & S.L. Price
J. Mol. Biol., 226, 251-262 (1992)
doi: 10.1016/0022-2836(92)90137-9
PMID 1619654
On the Relative Strengths of Amide...Amide and Amide...Water Hydrogen Bonds
J.B.O. Mitchell & S.L. Price
Chem. Phys. Lett., 180, 517-523 (1991)
doi: 10.1016/0009-2614(91)85003-F
The Nature of the N-H...O=C Hydrogen Bond: An Intermolecular Perturbation Theory Study of the Formamide / Formaldehyde Complex
J.B.O. Mitchell & S.L. Price
J. Comp. Chem., 11, 1217-1233 (1990)
doi: 10.1002/jcc.540111014
On the electrostatic directionality of N-H...O=C Hydrogen Bonding
J.B.O. Mitchell & S.L. Price
Chem. Phys. Lett., 154, 267-272 (1989)
doi: 10.1016/0009-2614(89)87461-5
Diisophorone and Related Compounds (Part 19)
F. Kurzer, J.B.O. Mitchell & J.N. Patel
Monatsh. Chemie, 119, 195-213 (1988)
doi: 10.1007/BF00809594