Search Results - "Parrill, A L"

Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development by Castleman, P., Szwabowski, G., Bowman, D., Cole, J., Parrill, A.L., Baker, D.L.

“…Integral membrane proteins in the G Protein-Coupled Receptor (GPCR) class are attractive drug development targets. However, computational methods applicable to…”
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HIV-1 integrase inhibition: binding sites, structure activity relationships and future perspectives by Parrill, A L

“…The integrase enzyme encoded by the human immunodeficiency virus plays an integral role in the viral life cycle, but is as yet unexploited as a clinical drug…”
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Short-chain phosphatidates are subtype-selective antagonists of lysophosphatidic acid receptors by Fischer, D J, Nusser, N, Virag, T, Yokoyama, K, Wang Da, Baker, D L, Bautista, D, Parrill, A L, Tigyi, G

“…Lysophosphatidic acid (LPA) and sphingosine-1-phosphate (S1P) are members of the phospholipid growth factor family. A major limitation in the field to date has…”
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Structural characteristics of lysophosphatidic acid biological targets by Parrill, A L

“…Lysophosphatidic acid (LPA; 1-acyl-3-phosphoglycerol) exerts its biological activity through both extracellular and intracellular targets. Receptor targets…”
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Identification of Edg1 Receptor Residues That Recognize Sphingosine 1-Phosphate by Parrill, Abby L., Wang, De-an, Bautista, Debra L., Van Brocklyn, James R., Lorincz, Zsolt, Fischer, David J., Baker, Daniel L., Liliom, Karoly, Spiegel, Sarah, Tigyi, Gabor

“…Originating from its DNA sequence, a computational model of the Edg1 receptor has been developed that predicts critical interactions with its ligand,…”
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Molecular Models of N-Benzyladriamycin-14-valerate (AD 198) in Complex with the Phorbol Ester-Binding C1b Domain of Protein Kinase C-δ by Roaten, J. Brent, Kazanietz, Marcelo G, Sweatman, Trevor W, Lothstein, Leonard, Israel, Mervyn, Parrill, Abby L

“…N-Benzyladriamycin-14-valerate (AD 198) is a semisynthetic anthracycline with experimental antitumor activity superior to that of doxorubicin (DOX). AD 198,…”
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Structural Features of EDG1 Receptor-Ligand Complexes Revealed by Computational Modeling and Mutagenesis by PARRILL, ABBY L., BAKER, DANIEL L., WANG, DE-AN, FISCHER, DAVID J., BAUTISTA, DEBRA L., VAN BROCKLYN, JAMES, SPIEGEL, SARAH, TIGYI, GABOR

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CLEW: The Generation of Pharmacophore Hypotheses Through Machine Learning by Dolata, D. P., Parrill, A. L., Walters, W. P.

“…The paper describes the program CLEW, which utilizes learning and geometrical fitting to discover pharmacophores from a set of active and inactive compounds…”
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Computational studies of sialyllactones: methods and uses by Parrill, A L, Mamuya, N, Dolata, D P, Gervay, J

“…N-Acetylneuraminic acid (1) is a common sugar in many biological recognition processes. Neuraminidase enzymes recognize and cleave terminal sialic acids from…”
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Molecular mechanisms of lysophosphatidic acid action by Tigyi, Gabor, Parrill, Abby L.

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GPCR homology model template selection benchmarking: Global versus local similarity measures by Castleman, Paige N., Sears, Chandler K., Cole, Judith A., Baker, Daniel L., Parrill, Abby L.

“…G protein-coupled receptors (GPCR) are integral membrane proteins of considerable interest as targets for drug development. GPCR ligand interaction studies…”
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QSAR development to describe HIV-1 integrase inhibition by Yuan, H, Parrill, A.L

“…HIV-1 integrase(IN) is one of three viral enzymes required for replication. IN mediates integration of viral DNA into the host genome in two steps:…”
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Targeting the hydrophobic pocket of autotaxin with virtual screening of inhibitors identifies a common aromatic sulfonamide structural motif by Fells, James I., Lee, Sue Chin, Norman, Derek D., Tsukahara, Ryoko, Kirby, Jason R., Nelson, Sandra, Seibel, William, Papoian, Ruben, Patil, Renukadevi, Miller, Duane D., Parrill, Abby L., Pham, Truc‐Chi, Baker, Daniel L., Bittman, Robert, Tigyi, Gabor

“…Modulation of autotaxin (ATX), the lysophospholipase D enzyme that produces lysophosphatidic acid, with small‐molecule inhibitors is a promising strategy for…”
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QSAR studies of HIV-1 integrase inhibition by Yuan, Hongbin, Parrill, Abby L

“…Compounds from a wide variety of structural classes inhibit HIV-1 integrase. However, a single unified understanding of the relationship between the structures…”
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Dynamic modeling of EDG1 receptor structural changes induced by site-directed mutations by Bautista, D.L, Baker, D.L, Wang, D, Fischer, D.J, Van Brocklyn, J, Spiegel, S, Tigyi, G, Parrill, A.L

“…EDG1 is a member of the G protein coupled receptor family and serves as a cellular receptor responsive to phospholipids. EDG1 binds sphingosine-1-phosphate…”
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Synthesis and pharmacological evaluation of second-generation phosphatidic acid derivatives as lysophosphatidic acid receptor ligands by Durgam, Gangadhar G., Tsukahara, Ryoko, Makarova, Natalia, Walker, Michelle D., Fujiwara, Yuko, Pigg, Kathryn R., Baker, Daniel L., Sardar, Vineet M., Parrill, Abby L., Tigyi, Gabor, Miller, Duane D.

“…Short-chain phosphatidic acid derivatives, dioctanoyl glycerol pyrophosphate (DGPP 8:0, 1) and phosphatidic acid 8:0 (PA 8:0, 2), were previously identified as…”
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Fatty alcohol phosphates are subtype-selective agonists and antagonists of lysophosphatidic acid receptors by Virag, Tamas, Elrod, Don B, Liliom, Karoly, Sardar, Vineet M, Parrill, Abby L, Yokoyama, Kazuaki, Durgam, Gangadhar, Deng, Wenlin, Miller, Duane D, Tigyi, Gabor

“…A more complete understanding of the physiological and pathological role of lysophosphatidic acid (LPA) requires receptor subtype-specific agonists and…”
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Functional Dissection and Molecular Characterization of Calcium-sensitive Actin-capping and Actin-depolymerizing Sites in Villin by Kumar, Narendra, Tomar, Alok, Parrill, Abby L, Khurana, Seema

“…All proteins of the villin superfamily, which includes the actin-capping and -severing proteins such as gelsolin, scinderin, and severin, are calcium-regulated…”
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Molecular basis for lysophosphatidic acid receptor antagonist selectivity by Sardar, Vineet M, Bautista, Debra L, Fischer, David J, Yokoyama, Kazuaki, Nusser, Nora, Virag, Tamas, Wang, De-an, Baker, Daniel L, Tigyi, Gabor, Parrill, Abby L

“…Recent characterization of lysophosphatidic acid (LPA) receptors has made possible studies elucidating the structure–activity relationships (SAR) for agonist…”
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Molecular recognition in the sphingosine 1-phosphate receptor family by Pham, Truc-Chi T., Fells, James I., Osborne, Daniel A., North, E. Jeffrey, Naor, Mor M., Parrill, Abby L.

“…Computational modeling and its application in ligand screening and ligand receptor interaction studies play important roles in structure-based drug design. A…”
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