Search Results - "Feuston, B. P."

Model Structures for MCM-41 Materials: A Molecular Dynamics Simulation by Feuston, B. P, Higgins, J. B

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Random Forest:  A Classification and Regression Tool for Compound Classification and QSAR Modeling by Svetnik, Vladimir, Liaw, Andy, Tong, Christopher, Culberson, J. Christopher, Sheridan, Robert P, Feuston, Bradley P

“…A new classification and regression tool, Random Forest, is introduced and investigated for predicting a compound's quantitative or categorical biological…”
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Oligomerization in silica sols by Feuston, B. P, Garofalini, S. H

“…An empirical potential containing two- and three-body terms for silica-water interactions is proposed, with the oxygen-oxygen interaction treated identically…”
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Fragmentation of silicon microclusters: a molecular-dynamics study by FEUSTON, B. P, KALIA, R. K, VASHISHTA, P

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Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations by Feuston, Bradley P, Miller, Michael D, Culberson, J. Christopher, Nachbar, Robert B, Kearsley, Simon K

“…A knowledge-based approach for generating conformations of molecules has been developed. The method described here provides a good sampling of the molecule's…”
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Structural correlations in silicon microclusters by FEUSTON, B. P, KALIA, R. K, VASHISHTA, P

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The structure of sodium trisilicate glass via molecular dynamics employing three-body potentials by Newell, R. G., Feuston, B. P., Garofalini, S. H.

“…Molecular dynamics simulations (MD) employing multibody potentials were used to simulate sodium trisilicate glass (Na2O·3SiO2). A multibody term has been added…”
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Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR by Sheridan, Robert P, Feuston, Bradley P, Maiorov, Vladimir N, Kearsley, Simon K

“…How well can a QSAR model predict the activity of a molecule not in the training set used to create the model? A set of retrospective cross-validation…”
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Electronic and vibrational properties of C60 at finite temperature from ab initio molecular dynamics by FEUSTON, B. P, ANDREONI, W, PARRINELLO, M, CLEMENTI, E

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Scoring of KDR kinase inhibitors: using interaction energy as a guide for ranking by McGaughey, Georgia B, Culberson, J Chris, Feuston, Bradley P, Kreatsoulas, Constantine, Maiorov, Vladimir, Shpungin, Joseph

“…Within a congeneric series of ATP-competitive KDR kinase inhibitors, we determined that the IC(50) values, which span four orders of magnitude, correlated best…”
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Nonpeptide alpha sub(v) beta sub(3) Antagonists. Part 11: Discovery and Preclinical Evaluation of Potent alpha sub(v) beta sub(3) Antagonists for the Prevention and Treatment of Osteoporosis by Coleman, P J, Brashear, K M, Askew, B C, Hutchinson, J H, McVean, CA, Duong, L T, Feuston, B P, Fernandez-Metzler, C, Gentile, MA, Hartman, G D, Kimmel, D B, Leu, C-T, Lipfert, L, Merkle, K

“…3-(S)-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-nonanoic acid (5e) and 3-(S)-(methylpyrimidin-5-yl)-9-(5,6,7,8-…”
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Binding model for nonpeptide antagonists of alpha(v)beta(3) integrin by Feuston, Bradley P, Culberson, J Chris, Duggan, Mark E, Hartman, George D, Leu, Chih-Tai, Rodan, Sevgi B

“…A binding model for nonpeptide antagonists of integrin alpha(v)beta(3) has been developed through docking analyses utilizing the MMFFs force field and the…”
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Molecular-orientational pinning on a surface: A simulated annealing study by Feuston, BP, Ma, M, Mahanti, SD, Kalia, RK

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Molecular model of the alpha(IIb)beta(3) integrin by Feuston, Bradley P, Culberson, J Christopher, Hartman, George D

“…A molecular model of the alpha(IIb)beta(3) integrin has been developed utilizing (i). the crystal structure of alpha(v)beta(3), (ii). homology model of the…”
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Reagent Selector:  Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design by Mosley, Ralph T, Culberson, J. Christopher, Kraker, Bryan, Feuston, Bradley P, Sheridan, Robert P, Conway, John F, Forbes, Joseph K, Chakravorty, Subhas J, Kearsley, Simon K

“…Reagent Selector is an intranet-based tool that aids in the selection of reagents for use in combinatorial library construction. The user selects an…”
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Web enabling technology for the design, enumeration, optimization and tracking of compound libraries by Feuston, Bradley P, Chakravorty, Subhas J, Conway, John F, Culberson, J Christopher, Forbes, Joseph, Kraker, Bryan, Lennon, Patricia A, Lindsley, Craig, McGaughey, Georgia B, Mosley, Ralph, Sheridan, Robert P, Valenciano, Mario, Kearsley, Simon K

“…Motivated by the need to augment Merck's in-house small molecule collection, web-based tools for designing, enumerating, optimizing and tracking compound…”
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