Search Results - "Feuston, Bradley"

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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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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Targeted purification development enabled by computational biophysical modeling by Insaidoo, Francis K., Rauscher, Michael A., Smithline, Shepard J., Kaarsholm, Niels C., Feuston, Bradley P., Ortigosa, Allison D., Linden, Thomas O., Roush, David J.

“…Chromatographic and non‐chromatographic purification of biopharmaceuticals depend on the interactions between protein molecules and a solid–liquid interface…”
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Molecular Umbrella Conjugate for the Ocular Delivery of siRNA by Janout, Vaclav, Cline, Lauren L, Feuston, Bradley P, Klein, Lee, O’Brien, Ann, Tucker, Tom, Yuan, Yu, O’Neill-Davis, Lynn A, Peiffer, Robert L, Nerurkar, Sandhya S, Jadhav, Vasant, Tellers, David M, Regen, Steven L

“…The synthesis, computer modeling, and biological activity of an octawalled molecular umbrella short interfacing RNA (siRNA) conjugate is described. This…”
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Potent and selective HIV-1 ribonuclease H inhibitors based on a 1-hydroxy-1,8-naphthyridin-2(1H)-one scaffold by Williams, Peter D., Staas, Donnette D., Venkatraman, Shankar, Loughran, H. Marie, Ruzek, Rowena D., Booth, Theresa M., Lyle, Terry A., Wai, John S., Vacca, Joseph P., Feuston, Bradley P., Ecto, Linda T., Flynn, Jessica A., DiStefano, Daniel J., Hazuda, Daria J., Bahnck, Carolyn M., Himmelberger, Amy L., Dornadula, Geetha, Hrin, Renee C., Stillmock, Kara A., Witmer, Marc V., Miller, Michael D., Grobler, Jay A.

“…Optimization studies using an HIV RNase H active site inhibitor containing a 1-hydroxy-1,8-naphthyridin-2(1H)-one core identified 4-position substituents that…”
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Binding Model for Nonpeptide Antagonists of αvβ3 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 αvβ3 has been developed through docking analyses utilizing the MMFFs force field and the recently…”
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Dynamic control of allosteric antagonism of leukocyte function antigen-1 and intercellular adhesion molecule-1 interaction by Nam, Kiyean, Maiorov, Vladimir, Feuston, Bradley, Kearsley, Simon

“…Leukocyte function associated antigen‐1 (LFA‐1) plays a critical role in T cell migration and has been recognized as a therapeutic target for immune disorders…”
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Molecular Model of the αIIbβ3 Integrin by Feuston, Bradley P, Culberson, J. Christopher, Hartman, George D

“…A molecular model of the αIIbβ3 integrin has been developed utilizing (i) the crystal structure of αvβ3, (ii) homology model of the αIIb subdomain, and (iii)…”
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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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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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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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Nonpeptide αvβ3 Antagonists. Part 11:  Discovery and Preclinical Evaluation of Potent αvβ3 Antagonists for the Prevention and Treatment of Osteoporosis by Coleman, Paul J, Brashear, Karen M, Askew, Ben C, Hutchinson, John H, McVean, Carol A, Duong, Le T, Feuston, Bradley P, Fernandez-Metzler, Carmen, Gentile, Michael A, Hartman, George D, Kimmel, Donald B, Leu, Chih-Tai, Lipfert, Lorraine, Merkle, Kara, Pennypacker, Brenda, Prueksaritanont, Thomayant, Rodan, Gideon A, Wesolowski, Gregg A, Rodan, Sevgi B, Duggan, Mark E

“…3-(S)-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid (5e) and…”
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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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Molecular Dynamics Simulations of 4-Component Membranes with Novel Cationic Lipids Yield Insight into Apoe Binding by Feuston, Bradley P., Colletti, Steven, Culberson, Christopher, Gindy, Marian, Koeplinger, Kenneth, Stanton, Mathew

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Dissecting the Effects of DNA Polymerase and Ribonuclease H Inhibitor Combinations on HIV-1 Reverse-Transcriptase Activities by Shaw-Reid, Cathryn A, Feuston, Bradley, Munshi, Vandna, Getty, Krista, Krueger, Julie, Hazuda, Daria J, Parniak, Michael A, Miller, Michael D, Lewis, Dale

“…Although HIV-1 reverse transcriptase (RT) DNA polymerase and ribonuclease H (RNase H) activities reside in spatially distinct domains of the enzyme, inhibitors…”
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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 Model of the α IIb β 3 Integrin by Feuston, Bradley P., Culberson, J. Christopher, Hartman, George D.

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Identification of metabotropic glutamate receptor antagonists using an automated high-throughput screening system by Hodder, Peter, Cassaday, Jason, Peltier, Richard, Berry, Kurtis, Inglese, James, Feuston, Bradley, Culberson, Chris, Bleicher, Leo, Cosford, Nicholas D.P, Bayly, Chris, Suto, Carla, Varney, Mark, Strulovici, Berta

“…Antagonists to the human metabotropic glutamate receptor subtype 5 a(mGluR 5a) have been implicated as potential therapeutics for the treatment of a variety of…”
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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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Binding Model for Nonpeptide Antagonists of α v β 3 Integrin by Feuston, Bradley P., Culberson, J. Chris, Duggan, Mark E., Hartman, George D., Leu, Chih-Tai, Rodan, Sevgi B.

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