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981.
M. Stuart Armstrong Garrett M. Morris Paul W. Finn Raman Sharma Loris Moretti Richard I. Cooper W. Graham Richards 《Journal of computer-aided molecular design》2010,24(9):789-801
We present ElectroShape, a novel ligand-based virtual screening method, that combines shape and electrostatic information
into a single, unified framework. Building on the ultra-fast shape recognition (USR) approach for fast non-superpositional
shape-based virtual screening, it extends the method by representing partial charge information as a fourth dimension. It
also incorporates the chiral shape recognition (CSR) method, which distinguishes enantiomers. It has been validated using
release 2 of the Directory of useful decoys (DUD), and shows a near doubling in enrichment ratio at 1% over USR and CSR, and
improvements as measured by Receiver Operating Characteristic curves. These improvements persisted even after taking into
account the chemotype redundancy in the sets of active ligands in DUD. During the course of its development, ElectroShape
revealed a difference in the charge allocation of the DUD ligand and decoy sets, leading to several new versions of DUD being
generated as a result. ElectroShape provides a significant addition to the family of ultra-fast ligand-based virtual screening
methods, and its higher-dimensional shape recognition approach has great potential for extension and generalisation. 相似文献
982.
JPC – Journal of Planar Chromatography – Modern TLC - The lipid profiles of brain from 10- and 18-day-old chick embryo, 1-day-old chick, and adult chicken as well as of full-term fetus... 相似文献
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J. R. Morris 《General Relativity and Gravitation》2012,44(2):437-448
Static spherically symmetric solutions of 4d Brans–Dicke theory include a set of naked singularity solutions. Dilatonic effects
near the naked singularities result in either a shielding or an antishielding effect from intruding massive test particles.
One result is that for a portion of the solution parameter space, no communication between the singularity and a distant observer
is possible via massive particle exchanges. Kaluza–Klein gravity is considered as a special case. 相似文献
985.
Cover Picture: Molecular Imaging of Biological Samples on Nanophotonic Laser Desorption Ionization Platforms (Angew. Chem. Int. Ed. 14/2016) 下载免费PDF全文
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A statistical model for pop in initiated at preexisting dislocations during nanoindentation is developed to explain size-dependent pop-in stresses. To verify theoretical predictions of this model, experiments were performed on single-crystal Mo, utilizing indenter radii that vary by over 3 orders of magnitude. The stress where plastic deformation begins ranges from the theoretical strength in small volumes, to 1 order of magnitude lower in larger volumes. An intermediate regime shows wide variability in the stress to initiate plastic deformation. Our theory accurately reproduces the experimental cumulative probability distributions, and predicts a scaling behavior that matches experimental behavior. 相似文献
989.
We address crystal nucleation and fcc-bcc phase selection in alloys using a multiphase field model that relies on Ginzburg-Landau free energies of the liquid-fcc, liquid-bcc, and fcc-bcc subsystems, and determine the properties of the nuclei as a function of composition, temperature, and structure. With a realistic choice for the free energy of the fcc-bcc interface, the model predicts well the fcc-bcc phase-selection boundary in the Fe-Ni system. 相似文献
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