Search Results - "Nicholls, Anthony"

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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Female-biased dispersal in a spatially restricted endemic island bird by Paris, Dena, Nicholls, Anthony O., Hall, Andrew, Harvey, Annette, Massaro, Melanie

“…Dispersal of individuals before their first breeding attempt or between subsequent attempts facilitates spatial and temporal gene flow within and among…”
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Essential considerations for using protein–ligand structures in drug discovery by Warren, Gregory L., Do, Thanh D., Kelley, Brian P., Nicholls, Anthony, Warren, Stephen D.

“…► Quality criteria for identification of reliable protein–ligand structures are presented. ► Electron density is essential for structure evaluation in…”
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Recommendations for evaluation of computational methods by Jain, Ajay N., Nicholls, Anthony

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Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry by Nicholls, Anthony, Mobley, David L, Guthrie, J. Peter, Chodera, John D, Bayly, Christopher I, Cooper, Matthew D, Pande, Vijay S

“…Experimental data on the transfer of small molecules between vacuum and water are relatively sparse. This makes it difficult to assess whether computational…”
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A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction by Rush, Thomas S, Grant, J. Andrew, Mosyak, Lidia, Nicholls, Anthony

“…In this paper, we describe the first prospective application of the shape-comparison program ROCS (Rapid Overlay of Chemical Structures) to find new scaffolds…”
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The SAMPL2 blind prediction challenge: introduction and overview by Geballe, Matthew T., Skillman, A. Geoffrey, Nicholls, Anthony, Guthrie, J. Peter, Taylor, Peter J.

“…The interactions between a molecule and the aqueous environment underpin any process that occurs in solution, from simple chemical reactions to protein–ligand…”
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A smooth permittivity function for Poisson-Boltzmann solvation methods by Grant, J. Andrew, Pickup, Barry T., Nicholls, Anthony

“…This work introduces a continuous smooth permittivity function into Poisson–Boltzmann techniques for continuum approaches to modeling the solvation of small…”
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Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop by Adams, Paul D., Aertgeerts, Kathleen, Bauer, Cary, Bell, Jeffrey A., Berman, Helen M., Bhat, Talapady N., Blaney, Jeff M., Bolton, Evan, Bricogne, Gerard, Brown, David, Burley, Stephen K., Case, David A., Clark, Kirk L., Darden, Tom, Emsley, Paul, Feher, Victoria A., Feng, Zukang, Groom, Colin R., Harris, Seth F., Hendle, Jorg, Holder, Thomas, Joachimiak, Andrzej, Kleywegt, Gerard J., Krojer, Tobias, Marcotrigiano, Joseph, Mark, Alan E., Markley, John L., Miller, Matthew, Minor, Wladek, Montelione, Gaetano T., Murshudov, Garib, Nakagawa, Atsushi, Nakamura, Haruki, Nicholls, Anthony, Nicklaus, Marc, Nolte, Robert T., Padyana, Anil K., Peishoff, Catherine E., Pieniazek, Susan, Read, Randy J., Shao, Chenghua, Sheriff, Steven, Smart, Oliver, Soisson, Stephen, Spurlino, John, Stouch, Terry, Svobodova, Radka, Tempel, Wolfram, Terwilliger, Thomas C., Tronrud, Dale, Velankar, Sameer, Ward, Suzanna C., Warren, Gregory L., Westbrook, John D., Williams, Pamela, Yang, Huanwang, Young, Jasmine

“…Crystallographic studies of ligands bound to biological macromolecules (proteins and nucleic acids) represent an important source of information concerning…”
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Classical Electrostatics in Biology and Chemistry by Honig, Barry, Nicholls, Anthony

“…A major revival in the use of classical electrostatics as an approach to the study of charged and polar molecules in aqueous solution has been made possible…”
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Convergent validity and reliability of a novel repeated agility protocol in junior rugby league players [version 2; peer review: 2 approved] by Nicholls, Anthony, Leicht, Anthony, Connor, Jonathan, Halliday, Aaron, Doma, Kenji

“…Background: : Rugby league involves repeated, complex, and high intensity change-of-direction (COD) movements with no existing test protocols that specifically…”
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Convergent validity and reliability of a novel repeated agility protocol in junior rugby league players [version 3; peer review: 2 approved] by Nicholls, Anthony, Leicht, Anthony, Connor, Jonathan, Halliday, Aaron, Doma, Kenji

“…Background: : Rugby league involves repeated, complex, and high intensity change-of-direction (COD) movements with no existing test protocols that specifically…”
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Gaussian docking functions by McGann, Mark R., Almond, Harold R., Nicholls, Anthony, Grant, J. Andrew, Brown, Frank K.

“…A shape‐based Gaussian docking function is constructed which uses Gaussian functions to represent the shapes of individual atoms. A set of 20 trypsin…”
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Factors determining penetrance in familial atypical haemolytic uraemic syndrome by Sansbury, Francis H, Cordell, Heather J, Bingham, Coralie, Bromilow, Gilly, Nicholls, Anthony, Powell, Roy, Shields, Bev, Smyth, Lucy, Warwicker, Paul, Strain, Lisa, Wilson, Valerie, Goodship, Judith A, Goodship, Timothy H J, Turnpenny, Peter D

“…Inherited abnormalities of complement are found in ∼60% of patients with atypical haemolytic uraemic syndrome (aHUS). Such abnormalities are not fully…”
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Sirolimus-Induced Remission of Posttransplantation Lymphoproliferative Disorder by Cullis, Brett, D’Souza, Richard, McCullagh, Paul, Harries, Simon, Nicholls, Anthony, Lee, Richard, Bingham, Coralie

“…Posttransplantation lymphoproliferative disorder (PTLD) is one of the most serious complications of solid-organ transplantation. It potentially is treatable in…”
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Mutations in the Hepatocyte Nuclear Factor-1β Gene Are Associated with Familial Hypoplastic Glomerulocystic Kidney Disease by Bingham, Coralie, Bulman, Michael P., Ellard, Sian, Allen, Lisa I.S., Lipkin, Graham W., Hoff, William G. van't, Woolf, Adrian S., Rizzoni, Gianfranco, Novelli, Giuseppe, Nicholls, Anthony J., Hattersley, Andrew T.

“…Familial glomerulocystic kidney disease (GCKD) is a dominantly inherited condition characterized by glomerular cysts and variable renal size and function; the…”
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What do we know and when do we know it? by Nicholls, Anthony

“…Two essential aspects of virtual screening are considered: experimental design and performance metrics. In the design of any retrospective virtual screen,…”
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Atypical familial juvenile hyperuricemic nephropathy associated with a hepatocyte nuclear factor-1β gene mutation by Bingham, Coralie, Ellard, Sian, van't Hoff, William G., Simmonds, H. Anne, Marinaki, Anthony M., Badman, Michael K., Winocour, Peter H., Stride, Amanda, Lockwood, Christopher R., Nicholls, Anthony J., Owen, Katharine R., Spyer, Ghislaine, Pearson, Ewan R., Hattersley, Andrew T.

“…Atypical familial juvenile hyperuricemic nephropathy associated with a hepatocyte nuclear factor-1β gene mutation. Familial juvenile hyperuricemic nephropathy…”
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Protein folding and association: insights from the interfacial and thermodynamic properties of hydrocarbons by Nicholls, A, Sharp, K A, Honig, B

“…We demonstrate in this work that the surface tension, water-organic solvent, transfer-free energies and the thermodynamics of melting of linear alkanes provide…”
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Solitary functioning kidney and diverse genital tract malformations associated with hepatocyte nuclear factor-1β mutations by Bingham, Coralie, Ellard, Sian, Cole, Trevor R.P., Jones, Katrin E., Allen, Lisa I.S., Goodship, Judith A., Goodship, Timothy H.J., Bakalinova-Pugh, Daniela, Russell, Gavin I., Woolf, Adrian S., Nicholls, Anthony J., Hattersley, Andrew T.

“…Solitary functioning kidney and diverse genital tract malformations associated with hepatocyte nuclear factor-1β mutations. Renal tract malformations are, on…”
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