Search Results - "Hawkins, C D"

Comparison of Shape-Matching and Docking as Virtual Screening Tools by Hawkins, Paul C. D, Skillman, A. Geoffrey, Nicholls, Anthony

“…Ligand docking is a widely used approach in virtual screening. In recent years a large number of publications have appeared in which docking tools are compared…”
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Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations? by Poongavanam, Vasanthanathan, Danelius, Emma, Peintner, Stefan, Alcaraz, Lilian, Caron, Giulia, Cummings, Maxwell D, Wlodek, Stanislaw, Erdelyi, Mate, Hawkins, Paul C. D, Ermondi, Giuseppe, Kihlberg, Jan

“…Conformational flexibility is a major determinant of the properties of macrocycles and other drugs in beyond rule of 5 (bRo5) space. Prediction of…”
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Conformation Generation: The State of the Art by Hawkins, Paul C. D

“…The generation of conformations for small molecules is a problem of continuing interest in cheminformatics and computational drug discovery. This review will…”
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Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures by Hawkins, Paul C. D, Nicholls, Anthony

“…We recently published a high quality validation set for testing conformer generators, consisting of structures from both the PDB and the CSD (Hawkins, P. C. D…”
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Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database by Hawkins, Paul C. D, Skillman, A. Geoffrey, Warren, Gregory L, Ellingson, Benjamin A, Stahl, Matthew T

“…Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based conformer generator. The algorithm consists of three phases: assembly of…”
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Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State by Hawkins, Paul C. D, Wlodek, Stanislaw

“…Accurate conformations of a molecule are critical for reliable prediction of its properties, so good predictive models require good conformations. Here, we…”
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How to do an evaluation: pitfalls and traps by Hawkins, Paul C. D., Warren, Gregory L., Skillman, A. Geoffrey, Nicholls, Anthony

“…The recent literature is replete with papers evaluating computational tools (often those operating on 3D structures) for their performance in a certain set of…”
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The Application of Statistical Methods to Cognate Docking: A Path Forward? by Hawkins, Paul C. D, Kelley, Brian P, Warren, Gregory L

“…Cognate docking has been used as a test for pose prediction quality in docking engines for decades. In this paper, we report a statistically rigorous analysis…”
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Unmasking the True Identity of Rapamycin’s Minor Conformer by Crull, Emily B., Jain, Ajay N., Hawkins, Paul C. D., Cleves, Ann E., Graziani, Edmund I., Williamson, R. Thomas

“…Rapamycin, a well-known macrocyclic natural product with myriad biological activities, has been the subject of intense study since its first isolation and…”
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Response of overstory and understory vegetation 37 years after prescribed burning in an aspen-dominated forest in northern Minnesota, USA - A case study by Dhar, A., Baker, C. D., Massicotte, H. B., Palik, B., Hawkins, C. D. B.

“…Many studies have examined short-term changes in understory vegetation following prescribed burning. However, knowledge concerning longer term effects on both…”
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Ligand-Based Methods in GPCR Computer-Aided Drug Design by Hawkins, Paul C D, Stahl, Gunther

“…This chapter describes two powerful 3D ligand-based shape similarity and scoring methods called ROCS and EON, their basic operation and selected validation…”
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Vegetation management with glyphosate has little impact on understory species diversity or tree growth in a sub boreal spruce plantation – A case study by Hawkins, C. D. B, Dhar, A, Lange, J

“…In central British Columbia (BC), forest management practices have altered natural stand development pathways by controlling “non commercial” tree species and…”
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An Ounce of Prevention by Hawkins, Deborah C.

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Ovine Johne's disease: the risk associated with sheep imported into Western Australia by Higgs, A, Hawkins, C.D

“…Objective To assess the risk of Johne's disease not being detected in sheep imported from New South Wales into Western Australia. Design A stochastic…”
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Severity and persistence of footrot in Merino sheep experimentally infected with a protease thermostable strain of Dichelobacter nodosus at five sites by Depiazzi, L.J, Roberts, W.D, Hawkins, C.D, Palmer, M.A, Pitman, D.R, McQuade, N.C, Jelinek, P.D, Devereaux, D.J, Rippon, R.J

“…To test the hypothesis that ovine footrot associated with a thermostable protease strain of Dichelobacter nodosus undergoes self cure or is sustained as an…”
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Evidence for freedom from Johne's disease in cattle and goats in Western Australia by ELLIS, TM, NORRIS, RT, MARTIN, PAJ, CASEY, RH, HAWKINS, CD

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Structure and biological properties of solubilized envelope proteins of Bordetella pertussis by Robinson, A, Hawkins, D C

“…Classifications Services IAI Citing Articles Google Scholar PubMed Related Content Social Bookmarking CiteULike Delicious Digg Facebook Google+ Mendeley Reddit…”
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How to do an evaluation: pitfalls and traps by Hawkins, Paul C. D., Warren, Gregory L., Skillman, A. Geoffrey, Nicholls, Anthony

“…The online version of the original article can be found under doi: 10.1007/s10822-007-9166-3…”
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The use of haemoglobin, packed-cell volume and serum sorbitol dehydrogenase as indicators of the development of fascioliasis in sheep by Hawkins, C D

“…Haemoglobin, packed-cell volume and serum sorbitol dehydrogenase activity were studied in 8 groups of 3 Corriedale weaner wethers artificially infected with a…”
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A national survey of the clinical features, treatment and importance of infectious bovine keratoconjunctivitis by Slatter, D H, Edwards, M E, Hawkins, C D, Wilcox, G E

“…A postal survey of cattle producers throughout Australia was conducted to obtain information concerning the occurrence, signs and treatment of infectious…”
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