Simple Selection Criteria for Drug-like Chemical Matter von Muegge, Ingo, Heald, Sarah L, Brittelli, David

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Selection criteria for drug-like compounds von Muegge, Ingo

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A fast estimate of electrostatic group contributions to the free energy of protein-inhibitor binding von Muegge, I, Tao, H, Warshel, A

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Editorial: Insights von Westerlund, Mika, Sandstrom, Gregory

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A General and Fast Scoring Function for Protein−Ligand Interactions:  A Simplified Potential Approach von Muegge, Ingo, Martin, Yvonne C

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CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hi... von Ackloo, Suzanne, Al-awar, Rima, Amaro, Rommie E., Arrowsmith, Cheryl H., Azevedo, Hatylas, Batey, Robert A., Bengio, Yoshua, Betz, Ulrich A. K., Bologa, Cristian G., Chodera, John D., Cornell, Wendy D., Dunham, Ian, Ecker, Gerhard F., Edfeldt, Kristina, Edwards, Aled M., Gilson, Michael K., Gordijo, Claudia R., Hessler, Gerhard, Hillisch, Alexander, Hogner, Anders, Irwin, John J., Jansen, Johanna M., Kuhn, Daniel, Leach, Andrew R., Lee, Alpha A., Lessel, Uta, Morgan, Maxwell R., Moult, John, Muegge, Ingo, Oprea, Tudor I., Perry, Benjamin G., Riley, Patrick, Rousseaux, Sophie A. L., Saikatendu, Kumar Singh, Santhakumar, Vijayaratnam, Schapira, Matthieu, Scholten, Cora, Todd, Matthew H., Vedadi, Masoud, Volkamer, Andrea, Willson, Timothy M.

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Developing a Conversation Aid to Support Shared Decision Making: Reflections on Designing Anticoagulation Choice von Zeballos-Palacios, Claudia L., Hargraves, Ian G., Noseworthy, Peter A., Branda, Megan E., Kunneman, Marleen, Burnett, Bruce, Gionfriddo, Michael R., McLeod, Christopher J., Gorr, Haeshik, Brito, Juan Pablo, Montori, Victor M., Montori, Victor, Branda, Megan E., Brito, Juan Pablo, Kunneman, Marleen, Spencer-Bonilla, Gabriela, Sivly, Angela L., Fleming, Kirsten, Burnett, Bruce, Linzer, Mark, Noseworthy, Peter A., Gorr, Haeshik, Muegge, Jule, Poplau, Sara, Simpson, Benjamin, Vang, Miamoua, Wambua, Mike, Anderson, Joel, Behnken, Emma, Bellolio, Fernanda, Cabalka, Renee, Ferrara, Michael, Giblon, Rachel, Hargraves, Ian, Inselman, Jonathan, LeBlanc, Annie, Noseworthy, Peter, Olive, Marc, Organick, Paige, Shah, Nilay, Thota, Anjali, Ting, Henry, Vanmeter, Derek, Zeballos-Palacios, Claudia, Harvey, Lisa, Keune, Shelly, Guyatt, Gordon, Haynes, Brian, Tomlinson, George, Daniels, Paul, Gersh, Bernard, Hess, Erik, Jaeger, Thomas, McBane, Robert, Noseworthy, Peter

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The Effect of Protein Relaxation on Charge-Charge Interactions and Dielectric Constants of Proteins von Sham, Yuk Yin, Muegge, Ingo, Warshel, Arieh

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Shift of the Special Pair Redox Potential:  Electrostatic Energy Computations of Mutants of the Reaction Center from Rhodobacter sphaeroides von Muegge, I, Apostolakis, J, Ermler, U, Fritzsch, G, Lubitz, W, Knapp, E. W

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Free Energy Computations on the Shift of the Special Pair Redox Potential:  Mutants of the Reaction Center of Rhodobacter sphaeroides von Apostolakis, J, Muegge, I, Ermler, U, Fritzsch, G, Knapp, E. W

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Effect of Shared Decision-Making for Stroke Prevention on Treatment Adherence and Safety Outcomes in Patients With Atrial Fibrillation: A Randomized Clinical Trial von Noseworthy, Peter A, Branda, Megan E, Kunneman, Marleen, Hargraves, Ian G, Sivly, Angela L, Brito, Juan P, Burnett, Bruce, Zeballos-Palacios, Claudia, Linzer, Mark, Suzuki, Takeki, Lee, Alexander T, Gorr, Haeshik, Jackson, Elizabeth A, Hess, Erik, Brand-McCarthy, Sarah R, Shah, Nilay D, Montori, Victor M

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Enrolling people of color to evaluate a practice intervention: lessons from the shared decision-making for atrial fibrillation (SDM4AFib) trial von Sivly, Angela, Gorr, Haeshik S, Gravholt, Derek, Branda, Megan E, Linzer, Mark, Noseworthy, Peter, Hargraves, Ian, Kunneman, Marleen, Doubeni, Chyke A, Suzuki, Takeki, Brito, Juan P, Jackson, Elizabeth A, Burnett, Bruce, Wambua, Mike, Montori, Victor M

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Simulating proton translocations in proteins: Probing proton transfer pathways in the Rhodobacter sphaeroides reaction center von Sham, Yuk Yin, Muegge, Ingo, Warshel, Arieh

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Normalization of a conversation tool to promote shared decision making about anticoagulation in patients with atrial fibrillation within a practical randomized trial of its effecti... von Spencer-Bonilla, Gabriela, Thota, Anjali, Organick, Paige, Ponce, Oscar J, Kunneman, Marleen, Giblon, Rachel, Branda, Megan E, Sivly, Angela L, Behnken, Emma, May, Carl R, Montori, Victor M

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Residence Times and Lateral Diffusion of Water at Protein Surfaces: Application to BPTI von Muegge, I, Knapp, E. W

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Evaluation of PMF Scoring in Docking Weak Ligands to the FK506 Binding Protein von Muegge, Ingo, Martin, Yvonne C, Hajduk, Philip J, Fesik, Stephen W

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Cost Conversations About Anticoagulation Between Patients With Atrial Fibrillation and Their Clinicians: A Secondary Analysis of a Randomized Clinical Trial von Kamath, Celia C, Giblon, Rachel, Kunneman, Marlene, Lee, Alexander I, Branda, Megan E, Hargraves, Ian G, Sivly, Angela L, Bellolio, Fernanda, Jackson, Elizabeth A, Burnett, Bruce, Gorr, Haeshik, Torres Roldan, Victor D, Spencer-Bonilla, Gabriella, Shah, Nilay D, Noseworthy, Peter A, Montori, Victor M, Brito, Juan P

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Electrostatic contributions to protein-protein binding affinities: Application to Rap/Raf interaction von Muegge, Ingo, Schweins, Thomas, Warshel, Arieh

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Evaluation of docking/scoring approaches: a comparative study based on MMP3 inhibitors von Ha, S, Andreani, R, Robbins, A, Muegge, I

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Coexpression of HER-2/neu and p53 is associated with a shorter disease-free survival in node-positive breast cancer patients von WILTSCHKE, C, KINDAS-MUEGGE, I, STEININGER, A, REINER, A, REINER, G, PREIS, P. N

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