ucbcjbm's Publications

There are 54 publications listed

	Diisophorone and related compounds. Part 19 Synthesis and reactions of 6,8-dibromodiisophorones [My Copy] Monatshefte für Chemie / Chemical Monthly, Vol. 119, No. 2. (1 February 1988), pp. 195-213. by Frederick Kurzer, John B. O. Mitchell, Jayantilal N. Patel posted to no-tag by ucbcjbm on 2009-10-09 18:00:04 as
	On the electrostatic directionality of NH...OC hydrogen bonding [My Copy] Chemical Physics Letters, Vol. 154, No. 3. (20 January 1989), pp. 267-272. by J. B. O. Mitchell, S. L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:56:18 as
	On the relative strengths of amide…amide and amide…water hydrogen bonds [My Copy] Chemical Physics Letters, Vol. 180, No. 6. (7 June 1991), pp. 517-523. by J. B. O. Mitchell, S. L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:54:42 as
	The nature of the N-H...O=C hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex [My Copy] Journal of Computational Chemistry, Vol. 11, No. 10. (1990), pp. 1217-1233. by John B. O. Mitchell, Sarah L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:52:57 as
	Towards an understanding of the arginine-aspartate interaction [My Copy] Journal of Molecular Biology, Vol. 226, No. 1. (July 1992), pp. 251-262. by J. B. O. Mitchell, J. M. Thornton, J. Singh, S. L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:48:45 as
	A comparison of three theoretical approaches to the study of side-chain interactions in proteins [My Copy] Faraday Trans., Vol. 89, No. 15. (1993), pp. 2619-2630. by John B. O. Mitchell, C. Lilian Nandi, Janet M. Thornton, Sarah L. Price, Juswinder Singh, Michael Snarey posted to no-tag by ucbcjbm on 2009-10-09 17:40:06 as
	Amino/Aromatic Interactions in Proteins: Is the Evidence Stacked Against Hydrogen Bonding? [My Copy] Journal of Molecular Biology, Vol. 239, No. 2. (2 June 1994), pp. 315-331. by J. B. O. Mitchell, C. L. Nandi, I. K. McDonald, J. M. Thornton, S. L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:36:50 as along with 1 person bicko
	Modelling the interactions of protein side-chains [My Copy] Molecular Engineering, Vol. 5, No. 1. (1 March 1995), pp. 89-105. by John B. O. Mitchell, Janet M. Thornton, Sarah L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:34:01 as
	Multipole-based calculation of the polarization energy [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 94, No. 5. (1 November 1996), pp. 287-295. by John B. O. Mitchell posted to no-tag by ucbcjbm on 2009-10-09 17:30:19 as
	Design, synthesis and structure of a zinc finger with an artificial β-turn [My Copy] Journal of Molecular Biology, Vol. 279, No. 4. (19 June 1998), pp. 973-986. by John H. Viles, Sunil U. Patel, John B. O. Mitchell, et al.Claire M. Moody, David E. Justice, Julia Uppenbrink, Paul M. Doyle, Harris, Peter J. Sadler, Janet M. Thornton posted to no-tag by ucbcjbm on 2009-10-09 17:19:24 as
	Understanding the Functional Roles of Amino Acid Residues in Enzyme Catalysis [My Copy] Journal of Molecular Biology, Vol. 390, No. 3. (17 July 2009), pp. 560-577. by Gemma L. Holliday, John B. O. Mitchell, Janet M. Thornton posted to no-tag by ucbcjbm on 2009-06-23 18:00:21 as along with 5 people and 1 group krapnik nickolay bdessailly carlosjavierna pablocarb Orengo Group Journal Picks
	Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 5. (12 May 2009), pp. 1284-1294. by L. M. Blomberg, Martina Mangold, John B. O. Mitchell, Jochen Blumberger posted to no-tag by ucbcjbm on 2009-06-23 17:59:26 as
	Computational toxicology: an overview of the sources of data and of modelling methods [My Copy] Expert Opinion on Drug Metabolism & Toxicology, Vol. 5, No. 1. (2009), pp. 1-14. by Florian Nigsch, Maximilan N. J. Macaluso, John B. O. Mitchell, Donatas Zmuidinavicius posted to no-tag by ucbcjbm on 2009-02-13 13:04:13 as
	Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics [My Copy] Journal of Chemical Information and Modeling, Vol. 48, No. 12. (22 December 2008), pp. 2313-2325. by Florian Nigsch, Andreas Bender, Jeremy L. Jenkins, John B. Mitchell posted to no-tag by ucbcjbm on 2009-01-05 17:42:15 as
	Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction. [My Copy] Chemistry Central journal, Vol. 2, No. 1. (29 October 2008) by Noel M. O'Boyle, David S. Palmer, Florian Nigsch, John B. O. Mitchell posted to no-tag by ucbcjbm on 2008-11-04 11:54:35 as
	MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms [My Copy] Nucleic Acids Research, Vol. 35, No. Database Issue. (2007), pp. D515-D520. by Gemma L. Holliday, Daniel E. Almonacid, Gail J. Bartlett, et al.Noel M. O'Boyle, James W. Torrance, Peter Murray-Rust, John B. O. Mitchell, Janet M. Thornton posted to no-tag by ucbcjbm on 2008-10-06 13:45:55 as
	The geometry of interactions between catalytic residues and their substrates. [My Copy] J Mol Biol, Vol. 369, No. 4. (15 June 2007), pp. 1140-1152. by J. W. Torrance, G. L. Holliday, J. B. Mitchell, J. M. Thornton posted to no-tag by ucbcjbm on 2008-09-30 12:36:21 as along with 3 people grottenolm jwm gemmalholliday
	Toxicological relationships between proteins obtained from protein target predictions of large toxicity databases [My Copy] Toxicology and Applied Pharmacology, Vol. 231, No. 2. (1 September 2008), pp. 225-234. by Florian Nigsch, John B. Mitchell posted to no-tag by ucbcjbm on 2008-09-09 16:34:46 as
	How To Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow [My Copy] J. Chem. Inf. Model., Vol. 48, No. 2. (25 February 2008), pp. 306-318. by F. Nigsch, J. B. O. Mitchell posted to no-tag by ucbcjbm on 2008-05-13 12:55:48 as
	Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle [My Copy] Molecular Pharmaceutics, Vol. 5, No. 2. (1 April 2008), pp. 266-279. by David S. Palmer, Antonio Llinas, Inaki Morao, et al.Graeme M. Day, Jonathan M. Goodman, Robert C. Glen, John B. Mitchell posted to no-tag by ucbcjbm on 2008-05-13 12:52:22 as
	Classifying the World Anti-Doping Agency’s 2005 Prohibited List Using the Chemistry Development Kit Fingerprint [My Copy] Computational Life Sciences II (2006), pp. 173-182. by Edward Cannon, John B. O. Mitchell posted to no-tag by ucbcjbm on 2008-02-29 15:05:57 as
	Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P [My Copy] Journal of Chemical Information and Modeling, Vol. 48, No. 1. (1 January 2008), pp. 220-232. by Laura D. Hughes, David S. Palmer, Florian Nigsch, John B. O. Mitchell posted to no-tag by ucbcjbm on 2008-01-30 18:00:03 as along with 3 people mdimmic daevans ghula11
	The Chemistry of Protein Catalysis [My Copy] Journal of Molecular Biology, Vol. 372, No. 5. (5 October 2007), pp. 1261-1277. by Gemma L. Holliday, Daniel E. Almonacid, John B. Mitchell, Janet M. Thornton posted to no-tag by ucbcjbm on 2007-09-19 10:52:38 as along with 7 people and 2 groups barry cjeans zwang grottenolm jwm sim82 gemmalholliday structural_bioinformatics Bioinformatics
	The Geometry of Interactions between Catalytic Residues and their Substrates [My Copy] Journal of Molecular Biology, Vol. 369, No. 4. (15 June 2007), pp. 1140-1152. by James W. Torrance, Gemma L. Holliday, John B. Mitchell, Janet M. Thornton posted to no-tag by ucbcjbm on 2007-06-04 17:42:05 as along with 1 person gemmalholliday
	Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds [My Copy] Journal of Computer-Aided Molecular Design, Vol. 21, No. 5. (20 May 2007), pp. 269-280. by Edward Cannon, Ata Amini, Andreas Bender, et al.Michael Sternberg, Stephen Muggleton, Robert Glen, John Mitchell posted to no-tag by ucbcjbm on 2007-04-26 12:57:18 as along with 1 person daevans
	Using Reaction Mechanism to Measure Enzyme Similarity [My Copy] Journal of Molecular Biology, Vol. 368, No. 5. (18 May 2007), pp. 1484-1499. by Noel M. O'Boyle, Gemma L. Holliday, Daniel E. Almonacid, John B. Mitchell posted to no-tag by ucbcjbm on 2007-04-26 12:55:29 as along with 3 people daevans sim82 gemmalholliday
	Scoring functions and enrichment: a case study on Hsp90 [My Copy] BMC Bioinformatics, Vol. 8, No. 1. (2007) by Chrysi K. Kirtay, John Mitchell, James Lumley posted to no-tag by ucbcjbm on 2007-01-26 17:28:51 as along with 1 person JALumley
	Random Forest Models To Predict Aqueous Solubility [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 1. (1 January 2007), pp. 150-158. by David S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell posted to no-tag by ucbcjbm on 2007-01-24 13:12:37 as along with 1 person mdimmic
	Melting Point Prediction Employing <i>k</i>-Nearest Neighbor Algorithms and Genetic Parameter Optimization [My Copy] J. Chem. Inf. Model., Vol. 46, No. 6. (27 November 2006), pp. 2412-2422. by F. Nigsch, A. Bender, B. Vanbuuren, J. Tissen, E. Nigsch, J. B. O. Mitchell posted to no-tag by ucbcjbm on 2006-11-27 17:24:33 as
	Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport [My Copy] J. Chem. Inf. Model., Vol. 46, No. 6. (27 November 2006), pp. 2369-2380. by E. O. Cannon, A. Bender, D. S. Palmer, J. B. O. Mitchell posted to no-tag by ucbcjbm on 2006-11-27 17:23:44 as
	Protein Structures and Complexes: What they Reveal about the Interactions that Stabilize them [My Copy] Philosophical Transactions: Physical Sciences and Engineering, Vol. 345, No. 1674. (1993), pp. 113-129. by Janet M. Thornton, Malcolm W. Macarthur, Ian K. Mcdonald, et al.David T. Jones, John B. O. Mitchell, Lilian C. Nandi, Sarah L. Price, Marketa J. J. M. Zvelebil posted to no-tag by ucbcjbm on 2006-06-13 14:19:36 as
	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 [My Copy] Eur J Biochem, Vol. 242, No. 2. (1 December 1996), pp. 352-362. by John H. Viles, John B. O. Mitchell, Sharon L. Gough, et al.Paul M. Doyle, John C. Harris, Peter J. Sadler, Janet M. Thornton posted to no-tag by ucbcjbm on 2006-06-13 14:15:25 as
	Non-randomness in side-chain packing: the distribution of interplanar angles [My Copy] Proteins: Structure, Function, and Genetics, Vol. 29, No. 3. (1997), pp. 370-380. by John B. O. Mitchell, Roman A. Laskowski, Janet M. Thornton posted to no-tag by ucbcjbm on 2006-06-13 13:34:38 as
	Protein folds and functions [My Copy] Structure, Vol. 6 (15 July 1998), pp. 875-884. by Andrew C. R. Martin, Christine A. Orengo, Gail E. Hutchinson, et al.Susan Jones, Maria Karmirantzou, Roman A. Laskowski, John B. O. Mitchell, Chiara Taroni, Janet M. Thornton posted to no-tag by ucbcjbm on 2006-06-13 13:33:25 as
	SATIS: Atom Typing from Chemical Connectivity [My Copy] J. Chem. Inf. Model., Vol. 39, No. 4. (26 July 1999), pp. 751-757. by J. B. O. Mitchell, A. Alex, M. Snarey posted to no-tag by ucbcjbm on 2006-06-13 13:26:28 as
	BLEEP - potential of mean force describing protein-ligand interactions: II. Calculation of binding energies and comparison with experimental data [My Copy] Journal of Computational Chemistry, Vol. 20, No. 11. (1999), pp. 1177-1185. by John B. O. Mitchell, Roman A. Laskowski, Alexander Alex, Mark J. Forster, Janet M. Thornton posted to no-tag by ucbcjbm on 2006-06-13 13:21:00 as
	BLEEP - potential of mean force describing protein-ligand interactions: I. Generating potential [My Copy] Journal of Computational Chemistry, Vol. 20, No. 11. (1999), pp. 1165-1176. by John B. O. Mitchell, Roman A. Laskowski, Alexander Alex, Janet M. Thornton posted to no-tag by ucbcjbm on 2006-06-13 13:18:56 as along with 1 person nickolay
	Protein Ligand Database (PLD): Additional understanding of the nature and specificity of protein-ligand complexes [My Copy] Bioinformatics, Vol. 19 (2003), pp. 1856-1857. by Dushyanthan Puvanendrampillai, John B. O. Mitchell posted to no-tag by ucbcjbm on 2006-06-13 11:25:33 as
	A structure-odour relationship study using EVA descriptors and hierarchical clustering. [My Copy] Org Biomol Chem, Vol. 2, No. 22. (21 November 2004), pp. 3250-3255. by S. Y. Takane, John B. O. Mitchell posted to no-tag by ucbcjbm on 2006-06-13 11:20:06 as along with 1 person yama_tah
	Can we Predict Lattice Energy from Molecular Structure? [My Copy] Acta Crystallographica Section B, Vol. 59 (2003), pp. 676-685. by Carole Ouvrard, John B. O. Mitchell posted to no-tag by ucbcjbm on 2006-06-13 11:19:22 as
	MACiE: a database of enzyme reaction mechanisms. [My Copy] Bioinformatics, Vol. 21 (27 September 2005), pp. 4315-4316. by Gemma L. Holliday, Gail J. Bartlett, Daniel E. Almonacid, et al.Noel M. O'Boyle, Peter Murray-Rust, Janet M. Thornton, John B. O. Mitchell posted to no-tag by ucbcjbm on 2006-06-13 11:11:46 as along with 5 people gbart eweaver tny grottenolm gemmalholliday
	Protein recognition of adenylate: an example of a fuzzy recognition template. [My Copy] J Mol Biol, Vol. 263, No. 3. (1 November 1996), pp. 486-500. by Stuart L. Moodie, John B. O. Mitchell, Janet M. Thornton posted to no-tag by ucbcjbm on 2006-06-13 11:09:40 as
	Predicting protein-ligand binding affinities: a low scoring game? [My Copy] Organic and Biomolecular Chemistry, Vol. 2 (2004), pp. 3267-3273. by Philip M. Marsden, Dushyanthan Puvanendrampillai, John B. O. Mitchell, Robert C. Glen posted to no-tag by ucbcjbm on 2006-06-13 11:08:19 as
	CMLSnap: Animated Reaction Mechainsms [My Copy] Internet Journal of Chemistry, Vol. 7 (2004), 4. by Gemma L. Holliday, John B. O. Mitchell, Peter Murray-Rust posted to no-tag by ucbcjbm on 2006-06-13 11:03:49 as
	Electrostatic factors in DNA intercalation [My Copy] Biopolymers, Vol. 52, No. 2. (1999), pp. 84-93. by Chitrani Medhi, John B. O. Mitchell, Sarah L. Price, Alethea B. Tabor posted to no-tag by ucbcjbm on 2006-06-13 10:48:11 as
	A Systematic Nonempirical Method of Deriving Model Intermolecular Potentials for Organic Molecules: Application To Amides [My Copy] J. Phys. Chem. A, Vol. 104, No. 46. (23 November 2000), pp. 10958-10971. by J. B. O. Mitchell, S. L. Price posted to no-tag by ucbcjbm on 2006-06-13 10:47:18 as
	Evaluation of a knowledge-based potential of mean force for scoring docked protein-ligand complexes [My Copy] Journal of Computational Chemistry, Vol. 22, No. 7. (2001), pp. 673-688. by Irene Nobeli, John B. O. Mitchell, Alexander Alex, Janet M. Thornton posted to no-tag by ucbcjbm on 2006-06-13 10:46:06 as along with 1 person mijam
	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 [My Copy] J. Phys. Chem. B, Vol. 105, No. 24. (21 June 2001), pp. 5818-5826. by E. D. L. Smith, R. B. Hammond, M. J. Jones, et al.K. J. Roberts, J. B. O. Mitchell, S. L. Price, R. K. Harris, D. C. Apperley, J. C. Cherryman, R. Docherty posted to no-tag by ucbcjbm on 2006-06-13 10:44:53 as
	Anisotropic Repulsion Potentials for Cyanuric Chloride (C3N3Cl3) and Their Application to Modeling the Crystal Structures of Azaaromatic Chlorides [My Copy] J. Phys. Chem. A, Vol. 105, No. 43. (1 November 2001), pp. 9961-9971. by J. B. O. Mitchell, S. L. Price, M. Leslie, D. Buttar, R. J. Roberts posted to no-tag by ucbcjbm on 2006-06-13 10:43:23 as
	The Relationship between the Sequence Identities of Alpha Helical Proteins in the PDB and the Molecular Similarities of Their Ligands [My Copy] J. Chem. Inf. Model., Vol. 41, No. 6. (26 November 2001), pp. 1617-1622. by J. B. O. Mitchell posted to no-tag by ucbcjbm on 2006-06-13 10:42:32 as
	D-amino acid residues in peptides and proteins [My Copy] Proteins: Structure, Function, and Genetics, Vol. 50, No. 4. (2003), pp. 563-571. by John B. O. Mitchell, James Smith posted to no-tag by ucbcjbm on 2006-06-13 10:22:26 as
	Knowledge Based Potentials: the Reverse Boltzmann Methodology, Virtual Screening and Molecular Weight Dependence [My Copy] QSAR & Combinatorial Science, Vol. 24, No. 4. (2005), pp. 527-536. by Chrysi K. Kirtay, John B. O. Mitchell, James A. Lumley posted to no-tag by ucbcjbm on 2006-06-13 10:20:28 as
	Chemistry in bioinformatics. [My Copy] BMC Bioinformatics, Vol. 6, No. 1. (7 June 2005), 141. by P. Murray-Rust, J. B. O. Mitchell, H. S. Rzepa posted to no-tag by ucbcjbm on 2006-06-13 10:19:58 as along with 3 people annagold tny dullhunk
	Communication and re-use of chemical information in bioscience. [My Copy] BMC Bioinformatics, Vol. 6 (18 July 2005), 180. by P. Murray-Rust, J. B. O. Mitchell, H. S. Rzepa posted to no-tag by ucbcjbm on 2006-06-13 10:19:31 as along with 2 people BragilMassoud hpiwowar