| Year |
Citation |
Score |
| 2011 |
Armstrong MS, Finn PW, Morris GM, Richards WG. Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension. Journal of Computer-Aided Molecular Design. 25: 785-90. PMID 21822723 DOI: 10.1007/S10822-011-9463-8 |
0.318 |
|
| 2010 |
Armstrong MS, Morris GM, Finn PW, Sharma R, Moretti L, Cooper RI, Richards WG. ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics. Journal of Computer-Aided Molecular Design. 24: 789-801. PMID 20614163 DOI: 10.1007/S10822-010-9374-0 |
0.316 |
|
| 2010 |
Ballester PJ, Westwood I, Laurieri N, Sim E, Richards WG. Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases. Journal of the Royal Society, Interface / the Royal Society. 7: 335-42. PMID 19586957 DOI: 10.1098/Rsif.2009.0170 |
0.306 |
|
| 2009 |
Armstrong MS, Morris GM, Finn PW, Sharma R, Richards WG. Molecular similarity including chirality. Journal of Molecular Graphics & Modelling. 28: 368-70. PMID 19801197 DOI: 10.1016/J.Jmgm.2009.09.002 |
0.303 |
|
| 2009 |
Ballester PJ, Finn PW, Richards WG. Ultrafast shape recognition: evaluating a new ligand-based virtual screening technology. Journal of Molecular Graphics & Modelling. 27: 836-45. PMID 19188082 DOI: 10.1016/J.Jmgm.2009.01.001 |
0.339 |
|
| 2009 |
Richards WG. Accurate calculations in drug discovery research: the biological roles of magnesium and calcium ions Molecular Physics. 107: 819-822. DOI: 10.1080/00268970802649617 |
0.353 |
|
| 2007 |
Ballester PJ, Richards WG. Ultrafast shape recognition to search compound databases for similar molecular shapes. Journal of Computational Chemistry. 28: 1711-23. PMID 17342716 DOI: 10.1002/Jcc.20681 |
0.346 |
|
| 2007 |
Ballester PJ, Richards WG. Ultrafast shape recognition for similarity search in molecular databases Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 463: 1307-1321. DOI: 10.1098/Rspa.2007.1823 |
0.354 |
|
| 2006 |
Gledhill R, Kent S, Hudson B, Richards WG, Essex JW, Frey JG. A computer-aided drug discovery system for chemistry teaching. Journal of Chemical Information and Modeling. 46: 960-70. PMID 16711714 DOI: 10.1021/Ci050383Q |
0.52 |
|
| 2005 |
Huang M, Richards WG, Grant GH. Diketoacid HIV-1 integrase inhibitors: An ab initio study. The Journal of Physical Chemistry. A. 109: 5198-202. PMID 16833876 DOI: 10.1021/Jp045247N |
0.353 |
|
| 2004 |
Topf M, Richards WG. Theoretical studies on the deacylation step of serine protease catalysis in the gas phase, in solution, and in elastase. Journal of the American Chemical Society. 126: 14631-41. PMID 15521783 DOI: 10.1021/Ja047010A |
0.355 |
|
| 2003 |
Allen BC, Grant GH, Richards WG. Calculation of protein domain structural similarity using two-dimensional representations. Journal of Chemical Information and Computer Sciences. 43: 134-43. PMID 12546546 DOI: 10.1021/Ci020275T |
0.304 |
|
| 2002 |
Topf M, Várnai P, Richards WG. Ab initio QM/MM dynamics simulation of the tetrahedral intermediate of serine proteases: insights into the active site hydrogen-bonding network. Journal of the American Chemical Society. 124: 14780-8. PMID 12465991 DOI: 10.1021/Ja026219Q |
0.301 |
|
| 2002 |
Davies EK, Richards WG. The potential of Internet computing for drug discovery. Drug Discovery Today. 7: S99-103. PMID 12047887 DOI: 10.1016/S1359-6446(02)02218-3 |
0.316 |
|
| 2002 |
Topf M, Várnai P, Schofield CJ, Richards WG. Molecular dynamics simulations of the acyl-enzyme and the tetrahedral intermediate in the deacylation step of serine proteases. Proteins. 47: 357-69. PMID 11948789 DOI: 10.1002/Prot.10097 |
0.32 |
|
| 2001 |
Allen BC, Grant GH, Richards WG. Similarity calculations using two-dimensional molecular representations. Journal of Chemical Information and Computer Sciences. 41: 330-7. PMID 11277719 DOI: 10.1021/Ci0003956 |
0.379 |
|
| 2001 |
Remko M, Walsh OA, Richards WG. Molecular structure and gas-phase reactivity of clonidine and rilmenidine: Two-layered ONIOM calculations Physical Chemistry Chemical Physics. 3: 901-907. DOI: 10.1039/B009660L |
0.361 |
|
| 2001 |
Remko M, Walsh OA, Richards WG. Theoretical study of molecular structure, tautomerism, and geometrical isomerism of moxonidine: Two-layered ONIOM calculations Journal of Physical Chemistry A. 105: 6926-6931. DOI: 10.1021/Jp010637K |
0.368 |
|
| 2001 |
Topf M, Várnai P, Richards WG. Quantum mechanical/molecular mechanical study of three stationary points along the deacylation step of the catalytic mechanism of elastase Theoretical Chemistry Accounts. 106: 146-151. DOI: 10.1007/S002140000246 |
0.32 |
|
| 2000 |
Robinson DD, Lyne PD, Richards WG. Partial molecular alignment via local structure analysis Journal of Chemical Information and Computer Sciences. 40: 503-12. PMID 10761157 DOI: 10.1021/Ci990272P |
0.327 |
|
| 2000 |
Remko M, Lyne PD, Richards WG. Molecular structure and gas-phase reactivity of zileuton and its N- dehydroxylated metabolite: Two-layered ONIOM calculations Physical Chemistry Chemical Physics. 2: 2511-2514. DOI: 10.1039/B001064M |
0.301 |
|
| 1999 |
Várnai P, Richards WG, Lyne PD. Modelling the catalytic reaction in human aldose reductase. Proteins. 37: 218-27. PMID 10584067 DOI: 10.1002/(Sici)1097-0134(19991101)37:2<218::Aid-Prot7>3.0.Co;2-E |
0.335 |
|
| 1999 |
Remko M, Lyne PD, Richards WG. Molecular structure, gas-phase acidity and basicity of N-hydroxyurea Physical Chemistry Chemical Physics. 1: 5353-5357. DOI: 10.1039/A906667E |
0.313 |
|
| 1999 |
Mulholland AJ, Richards WG. Modeling the citrate synthase reaction: QM/MM and small model calculations Acs Symposium Series. 721: 448-461. |
0.463 |
|
| 1998 |
Mulholland AJ, Richards WG. Calculations on the substrates of citrate synthase I. Oxaloacetate Journal of Molecular Structure: Theochem. 429: 13-21. DOI: 10.1016/S0166-1280(97)00294-7 |
0.415 |
|
| 1998 |
Mulholland AJ, Richards WG. A model of the condensation step in the citrate synthase reaction Journal of Molecular Structure: Theochem. 427: 175-184. DOI: 10.1016/S0166-1280(97)00200-5 |
0.308 |
|
| 1998 |
Good AC, Richards WG. Explicit Calculation of 3D Molecular Similarity Perspectives in Drug Discovery and Design. 9: 321-338. DOI: 10.1007/0-306-46857-3_17 |
0.345 |
|
| 1997 |
Mulholland AJ, Richards WG. Acetyl-CoA enolization in citrate synthase: A quantum mechanical/molecular mechanical (QM/MM) study Proteins: Structure, Function and Genetics. 27: 9-25. PMID 9037708 DOI: 10.1002/(SICI)1097-0134(199701)27:1<9::AID-PROT3>3.0.CO;2-D |
0.492 |
|
| 1997 |
Robinson DD, Barlow TW, Richards WG. The utilization of reduced dimensional representations of molecular structure for rapid molecular similarity calculations Journal of Chemical Information and Computer Sciences. 37: 943-950. DOI: 10.1021/Ci970423T |
0.355 |
|
| 1997 |
Parretti MF, Kroemer RT, Rothman JH, Richards WG. Alignment of molecules by the Monte Carlo optimization of molecular similarity indices Journal of Computational Chemistry. 18: 1344-1353. DOI: 10.1002/(Sici)1096-987X(199708)18:11<1344::Aid-Jcc2>3.0.Co;2-L |
0.357 |
|
| 1996 |
Elcock AH, Rodger A, Richards WG. Theoretical studies of the intercalation of 9-hydroxyellipticine in DNA Biopolymers. 39: 309-326. PMID 8756512 DOI: 10.1002/(Sici)1097-0282(199609)39:3<309::Aid-Bip4>3.0.Co;2-S |
0.33 |
|
| 1996 |
Good AC, Richards WG. The extension and application of molecular similarity calculations to drug design Drug Information Journal. 30: 371-388. DOI: 10.1177/009286159603000206 |
0.419 |
|
| 1996 |
Lowis DR, Richards WG. Molecular Parameterisation and the Theoretical Calculation of Electrode Potentials Journal of Molecular Modeling. 2: 136-148. DOI: 10.1007/S0089460020136 |
0.421 |
|
| 1995 |
Elcock AH, Lyne PD, Mulholland AJ, Nandra A, Richards WG. Combined quantum and molecular mechanical study of DNA cross-linking by nitrous acid Journal of the American Chemical Society. 117: 4706-4707. DOI: 10.1021/Ja00121A029 |
0.496 |
|
| 1995 |
Richards WG. Molecular similarity and dissimilarity Molecular Engineering. 5: 229-233. DOI: 10.1007/Bf00999591 |
0.328 |
|
| 1994 |
Essex JW, Hann MM, Richards WG. Molecular dynamics simulation of a hydrated phospholipid bilayer. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences. 344: 239-60. PMID 7938199 DOI: 10.1098/Rstb.1994.0064 |
0.555 |
|
| 1994 |
Worth GA, Richards WG. Calculation of the tautomer ratio of histamine in aqueous solution using free energy perturbation methods: An in-depth study Journal of the American Chemical Society. 116: 239-250. DOI: 10.1021/Ja00080A028 |
0.384 |
|
| 1994 |
Mulholland AJ, Richards WG. A comparison of semiempirical and ab initio transition states for HF elimination in unimolecular decompositions International Journal of Quantum Chemistry. 51: 161-172. DOI: 10.1002/Qua.560510306 |
0.528 |
|
| 1993 |
Mulholland AJ, Grant GH, Richards WG. Computer modelling of enzyme catalysed reaction mechanisms Protein Engineering. 6: 133-147. PMID 8475041 DOI: 10.1093/protein/6.2.133 |
0.421 |
|
| 1993 |
Lowis DR, Essex JW, Richards WG. Theoretical Calculation of a Solution Phase Torsional Free Energy Profile. 77-Ethylimidazole in Water Molecular Simulation. 9: 369-383. DOI: 10.1080/08927029308048268 |
0.611 |
|
| 1992 |
Meyer AY, Richards WG. Similarity of molecular shape. Journal of Computer-Aided Molecular Design. 5: 427-39. PMID 1770379 DOI: 10.1007/Bf00125663 |
0.351 |
|
| 1992 |
Reynolds CA, Essex JW, Richards WG. Atomic charges for variable molecular conformations Journal of the American Chemical Society. 114: 9075-9079. DOI: 10.1021/Ja00049A045 |
0.679 |
|
| 1992 |
Essex JW, Reynolds CA, Richards WG. Theoretical determination of partition coefficients Journal of the American Chemical Society. 114: 3634-3639. DOI: 10.1021/Ja00036A009 |
0.691 |
|
| 1992 |
Richards WG. Computer-aided drug discovery Proceedings of the Royal Society of Edinburgh. Section B. Biological Sciences. 99: 105-111. DOI: 10.1017/S0269727000013087 |
0.329 |
|
| 1992 |
Reynolds CA, Ferenczy GG, Richards WG. Methods for determining the reliability of semiempirical electrostatic potentials and potential derived charges Journal of Molecular Structure: Theochem. 256: 249-269. DOI: 10.1016/0166-1280(92)87170-5 |
0.604 |
|
| 1992 |
Lister SG, Reynolds CA, Richards WG. Theoretical calculation of electrode potentials: Electron-withdrawing compounds International Journal of Quantum Chemistry. 41: 293-310. DOI: 10.1002/Qua.560410206 |
0.632 |
|
| 1991 |
Dughan L, Burt C, Richards WG. The study of peptide bond isosteres using molecular similarity Journal of Molecular Structure-Theochem. 235: 481-488. DOI: 10.1016/0166-1280(91)85120-V |
0.3 |
|
| 1990 |
Burt C, Richards WG. Molecular similarity: the introduction of flexible fitting. Journal of Computer-Aided Molecular Design. 4: 231-8. PMID 2280261 DOI: 10.1007/Bf00125012 |
0.324 |
|
| 1990 |
Worth GA, King PM, Richards WG. Histamine tautomerism and its mode of action. Biochimica Et Biophysica Acta. 1036: 158-161. PMID 2223833 DOI: 10.1016/0304-4165(90)90028-U |
0.325 |
|
| 1990 |
King PM, Reynolds CA, Essex JW, Worth GA, Richards WG. Free Energy Calculations of Pharmaceutically Important Properties Molecular Simulation. 5: 265-275. DOI: 10.1080/08927029008022413 |
0.705 |
|
| 1990 |
King PM, Reynolds CA, Richards WG. The theoretical calculation of basicities: an homologous amine series Journal of Molecular Structure: Theochem. 208: 205-221. DOI: 10.1016/0166-1280(90)80007-B |
0.615 |
|
| 1990 |
Ferenczy GG, Reynolds CA, Richards WG. Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison withab initio values Journal of Computational Chemistry. 11: 159-169. DOI: 10.1002/Jcc.540110202 |
0.591 |
|
| 1989 |
Worth GA, King PM, Richards WG. Theoretical calculation of tautomer equilibria in solution: 4-(5-)methylimidazole. Biochimica Et Biophysica Acta. 993: 134-136. PMID 2804121 DOI: 10.1016/0304-4165(89)90154-2 |
0.371 |
|
| 1989 |
Essex JW, Reynolds CA, Richards WG. Relative partition coefficients from partition functions: A theoretical approach to drug transport Journal of the Chemical Society, Chemical Communications. 1152-1154. DOI: 10.1039/C39890001152 |
0.683 |
|
| 1989 |
Menziani MC, Reynolds CA, Richards WG. Rational drug design: Binding free energy differences of carbonic anhydrase inhibitors Journal of the Chemical Society, Chemical Communications. 853-855. DOI: 10.1039/C39890000853 |
0.576 |
|
| 1989 |
Compton RG, King PM, Reynolds CA, Richards W, Waller AM. The oxidation potential of 1,4-diaminobenzene Journal of Electroanalytical Chemistry and Interfacial Electrochemistry. 258: 79-88. DOI: 10.1016/0022-0728(89)85163-0 |
0.567 |
|
| 1988 |
Cheney J, Cheney BV, Richards WG. Calculation of NH ··· π hydrogen bond energies in basic pancreatic trypsin inhibitor Biochimica Et Biophysica Acta. 954: 137-139. PMID 2451933 DOI: 10.1016/0167-4838(88)90063-5 |
0.339 |
|
| 1988 |
Reynolds CA, King PM, Richards WG. Accurate redox potentials from theoretical calculations: Methyl-substituted benzoquinones Journal of the Chemical Society, Chemical Communications. 1434-1436. DOI: 10.1039/C39880001434 |
0.615 |
|
| 1987 |
Hodgkin EE, Richards WG. Molecular similarity based on electrostatic potential and electric field International Journal of Quantum Chemistry. 32: 105-110. DOI: 10.1002/Qua.560320814 |
0.351 |
|
| 1987 |
Nakayama A, Richards WG. A Quantum Chemical Study of Insect Juvenile Hormone Mimics: The Active Conformation and the Electrostatic Similarities Quantitative Structure-Activity Relationships. 6: 153-157. DOI: 10.1002/Qsar.19870060402 |
0.357 |
|
| 1986 |
Mian IS, Richards WG. Theoretical binding energies of inhibitors to enzymes. Biochimica Et Biophysica Acta. 870: 177-179. PMID 3947647 DOI: 10.1016/0167-4838(86)90022-1 |
0.334 |
|
| 1986 |
Adelantado JM, Richards WG. The geometry of a steroid from quantum mechanical calculation: progesterone Journal of the Chemical Society-Perkin Transactions 1. 17: 1253-1254. DOI: 10.1039/P29860001253 |
0.38 |
|
| 1986 |
Hodgkin EE, Richards WG. A semi-empirical method for calculating molecular similarity Journal of the Chemical Society, Chemical Communications. 1342-1344. DOI: 10.1039/C39860001342 |
0.401 |
|
| 1986 |
Bowen-Jenkins PE, Richards WG. Molecular similarity in terms of valence electron density Journal of the Chemical Society, Chemical Communications. 2: 133-135. DOI: 10.1039/C39860000133 |
0.337 |
|
| 1986 |
Cuthbertson AF, Richards WG. The effect of fluorination on the binding energies of drugs Journal of Molecular Structure-Theochem. 134: 411-414. DOI: 10.1016/0166-1280(86)80012-4 |
0.379 |
|
| 1986 |
Bowen‐Jenkins PE, Richards WG. Quantitative measures of similarity between pharmacologically active compounds International Journal of Quantum Chemistry. 30: 763-768. DOI: 10.1002/Qua.560300605 |
0.331 |
|
| 1985 |
Cuthbertson AF, Richards WG. Binding of inhibitors to dihydrofolate reductase by quantum chemical calculation Journal of Molecular Structure-Theochem. 124: 167-174. DOI: 10.1016/0166-1280(85)87028-7 |
0.359 |
|
| 1985 |
Holmes RE, Richards WG, Lambros SA. The polarization of an enzyme by an inhibitor. The influence of boronic acid on residues in α-chymotrypsin A Journal of Molecular Structure-Theochem. 121: 273-279. DOI: 10.1016/0166-1280(85)80066-X |
0.336 |
|
| 1984 |
Richards WG, Cuthbertson AF. Binding of methotrexate to dihydrofolate reductase by quantum chemical calculation Journal of the Chemical Society, Chemical Communications. 167-168. DOI: 10.1039/C39840000167 |
0.31 |
|
| 1984 |
Cuthbertson AF, Naylor CB, Richards WG. Intermolecular potentials using partial charges in quantum mechanical calculations Journal of Molecular Structure-Theochem. 106: 287-291. DOI: 10.1016/0166-1280(84)85033-2 |
0.411 |
|
| 1984 |
Lambros SA, Richards WG, Marchington AF. Theoretical calculations on enzyme—substrate interactions: The binding of n-alkylboronic acids to α-chymotrypsin A Journal of Molecular Structure-Theochem. 109: 61-71. DOI: 10.1016/0166-1280(84)80135-9 |
0.348 |
|
| 1982 |
Elliott RJ, Richards WG. A theoretical investigation of some stereoelectronic effects Journal of the Chemical Society-Perkin Transactions 1. 13: 1005-1008. DOI: 10.1039/P29820001005 |
0.365 |
|
| 1982 |
Elliott RJ, Richards WG. Quantitative frontier orbital theory. Part 3. Radical reactions Journal of the Chemical Society-Perkin Transactions 1. 13: 943-945. DOI: 10.1039/P29820000943 |
0.329 |
|
| 1982 |
Brown JM, Elliott RJ, Richards WG. Ab initio molecular orbital calculations on allylic anion–olefin interactions Journal of the Chemical Society-Perkin Transactions 1. 13: 485-488. DOI: 10.1039/P29820000485 |
0.409 |
|
| 1982 |
Elliott RJ, Richards WG. The concept of bond order Journal of Molecular Structure-Theochem. 87: 211-216. DOI: 10.1016/0166-1280(82)80055-9 |
0.301 |
|
| 1982 |
Elliott RJ, Sackwild V, Richards WG. Quantitative frontier orbital theory: Part I. Electrophilic aromatic substitution Journal of Molecular Structure-Theochem. 86: 301-314. DOI: 10.1016/0166-1280(82)80022-5 |
0.319 |
|
| 1982 |
Elliott RJ, Richards WG. Quantitative frontier orbital theory: Part II. A theoretical interpretation of the rules for ring closure Journal of Molecular Structure-Theochem. 87: 247-254. DOI: 10.1016/0166-1280(82)80004-3 |
0.328 |
|
| 1973 |
Farnell L, Richards WG. Ab initio calculations on the electrocyclic transformation of the cyclopropyl radical to the allyl radical Journal of the Chemical Society, Chemical Communications. 334-335. DOI: 10.1039/C39730000334 |
0.34 |
|
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