3-Oxoisoxazole-2(3H)-carboxamides and isoxazol-3-yl carbamates: Resistance-breaking acetylcholinesterase inhibitors targeting the malaria mosquito, Anopheles gambiae von Verma, Astha, Wong, Dawn M., Islam, Rafique, Tong, Fan, Ghavami, Maryam, Mutunga, James M., Slebodnick, Carla, Li, Jianyong, Viayna, Elisabet, Lam, Polo C.-H., Totrov, Maxim M., Bloomquist, Jeffrey R., Carlier, Paul R.

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Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach von Lam, Polo C.-H., Abagyan, Ruben, Totrov, Maxim

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Mapping spatial approximations between the amino terminus of secretin and each of the extracellular loops of its receptor using cysteine trapping von Dong, Maoqing, Xu, Xiequn, Ball, Alicja M., Makhoul, Joshua A., Lam, Polo C.‐H., Pinon, Delia I., Orry, Andrew, Sexton, Patrick M., Abagyan, Ruben, Miller, Laurence J.

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Select small core structure carbamates exhibit high contact toxicity to "carbamate-resistant" strain malaria mosquitoes, Anopheles gambiae (Akron) von Wong, Dawn M, Li, Jianyong, Chen, Qiao-Hong, Han, Qian, Mutunga, James M, Wysinski, Ania, Anderson, Troy D, Ding, Haizhen, Carpenetti, Tiffany L, Verma, Astha, Islam, Rafique, Paulson, Sally L, Lam, Polo C-H, Totrov, Maxim, Bloomquist, Jeffrey R, Carlier, Paul R

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Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3 von Lam, Polo C.-H., Abagyan, Ruben, Totrov, Maxim

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Triazole-linked reduced amide isosteres: An approach for the fragment-based drug discovery of anti-Alzheimer’s BACE1 inhibitors von Monceaux, Christopher J, Hirata-Fukae, Chiho, Lam, Polo C.-H, Totrov, Maxim M, Matsuoka, Yasuji, Carlier, Paul R

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Functional Importance of a Structurally Distinct Homodimeric Complex of the Family B G Protein-Coupled Secretin Receptor von Gao, Fan, Harikumar, Kaleeckal G, Dong, Maoqing, Lam, Polo C-H, Sexton, Patrick M, Christopoulos, Arthur, Bordner, Andrew, Abagyan, Ruben, Miller, Laurence J

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Elucidation of the Molecular Basis of Cholecystokinin Peptide Docking to Its Receptor Using Site-Specific Intrinsic Photoaffinity Labeling and Molecular Modeling von Dong, Maoqing, Lam, Polo C.-H, Pinon, Delia I, Abagyan, Ruben, Miller, Laurence J

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Secretin Occupies a Single Protomer of the Homodimeric Secretin Receptor Complex: INSIGHTS FROM PHOTOAFFINITY LABELING STUDIES USING DUAL SITES OF COVALENT ATTACHMENT von Dong, Maoqing, Lam, Polo C.-H, Pinon, Delia I, Orry, Andrew, Sexton, Patrick M, Abagyan, Ruben, Miller, Laurence J

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Spatial Approximation between Secretin Residue Five and the Third Extracellular Loop of Its Receptor Provides New Insight into the Molecular Basis of Natural Agonist Binding von Dong, Maoqing, Lam, Polo C-H, Pinon, Delia I, Sexton, Patrick M, Abagyan, Ruben, Miller, Laurence J

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Molecular Mechanism of Action of Triazolobenzodiazepinone Agonists of the Type 1 Cholecystokinin Receptor. Possible Cooperativity across the Receptor Homodimeric Complex von Desai, Aditya J, Lam, Polo C. H, Orry, Andrew, Abagyan, Ruben, Christopoulos, Arthur, Sexton, Patrick M, Miller, Laurence J

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Refinement of Glucagon-like Peptide 1 Docking to Its Intact Receptor Using Mid-region Photolabile Probes and Molecular Modeling von Miller, Laurence J., Chen, Quan, Lam, Polo C.-H., Pinon, Delia I., Sexton, Patrick M., Abagyan, Ruben, Dong, Maoqing

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Use of Cysteine Trapping to Map Spatial Approximations between Residues Contributing to the Helix N-capping Motif of Secretin and Distinct Residues within Each of the Extracellular... von Dong, Maoqing, Lam, Polo C.-H., Orry, Andrew, Sexton, Patrick M., Christopoulos, Arthur, Abagyan, Ruben, Miller, Laurence J.

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Enantioselective Synthesis of “Quaternary” 1,4-Benzodiazepin-2-one Scaffolds via Memory of Chirality von Carlier, Paul R, Zhao, Hongwu, DeGuzman, Joe, Lam, Polo C.-H

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Molecular Approximations between Residues 21 and 23 of Secretin and Its Receptor: Development of a Model for Peptide Docking with the Amino Terminus of the Secretin Receptor von Dong, Maoqing, Lam, Polo C-H, Gao, Fan, Hosohata, Keiko, Pinon, Delia I, Sexton, Patrick M, Abagyan, Ruben, Miller, Laurence J

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Re-engineering aryl methylcarbamates to confer high selectivity for inhibition of Anopheles gambiae versus human acetylcholinesterase von Hartsel, Joshua A., Wong, Dawn M., Mutunga, James M., Ma, Ming, Anderson, Troy D., Wysinski, Ania, Islam, Rafique, Wong, Eric A., Paulson, Sally L., Li, Jianyong, Lam, Polo C.H., Totrov, Maxim M., Bloomquist, Jeffrey R., Carlier, Paul R.

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Molecular Basis of Secretin Docking to Its Intact Receptor Using Multiple Photolabile Probes Distributed throughout the Pharmacophore von Dong, Maoqing, Lam, Polo C.-H., Pinon, Delia I., Hosohata, Keiko, Orry, Andrew, Sexton, Patrick M., Abagyan, Ruben, Miller, Laurence J.

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Development of a highly selective allosteric antagonist radioligand for the type 1 cholecystokinin receptor and elucidation of its molecular basis of binding von Dong, Maoqing, Vattelana, Ashton M, Lam, Polo C-H, Orry, Andrew J, Abagyan, Ruben, Christopoulos, Arthur, Sexton, Patrick M, Haines, David R, Miller, Laurence J

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Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4 von Lam, Polo C.-H., Abagyan, Ruben, Totrov, Maxim

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Bivalent Carbamates as Novel Control Agents of the Malaria Mosquito, Anopheles gambiae von Mutunga, James M, Chen, Qiao-Hong, Wong, Dawn M, Lam, Polo C-H, Li, Jianyong, Totrov, Maxim M, Gross, Aaron D, Carlier, Paul R, Bloomquist, Jeffrey R

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