Atropisomerism in Drug Discovery: A Medicinal Chemistry Perspective Inspired by Atropisomeric Class I PI3K Inhibitors von Perreault, Stephane, Chandrasekhar, Jayaraman, Patel, Leena

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PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods von Repasky, Matthew P., Chandrasekhar, Jayaraman, Jorgensen, William L.

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Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency von Farand, Julie, Mai, Nicholas, Chandrasekhar, Jayaraman, Newby, Zachary E., Van Veldhuizen, Josh, Loyer-Drew, Jennifer, Venkataramani, Chandrasekar, Guerrero, Juan, Kwok, Amy, Li, Ning, Zherebina, Yelena, Wilbert, Sibylle, Zablocki, Jeff, Phillips, Gary, Watkins, William J., Mourey, Robert, Notte, Gregory T.

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QM/MM Simulations for Diels−Alder Reactions in Water:  Contribution of Enhanced Hydrogen Bonding at the Transition State to the Solvent Effect von Chandrasekhar, Jayaraman, Shariffskul, Shane, Jorgensen, William L

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Enhanced utility of AI/ML methods during lead optimization by inclusion of 3D ligand information von Bleicher, Leo S., van Daelen, Ton, Honeycutt, J. Dana, Hassan, Moises, Chandrasekhar, Jayaraman, Shirley, William, Tsui, Vickie, Schmitz, Uli

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Contributions of Conformational Compression and Preferential Transition State Stabilization to the Rate Enhancement by Chorismate Mutase von Guimarães, Cristiano Ruch Werneck, Repasky, Matthew P, Chandrasekhar, Jayaraman, Tirado-Rives, Julian, Jorgensen, William L

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Electronic Control of Facial Selection in Additions to Sterically Unbiased Ketones and Olefins von Mehta, Goverdhan, Chandrasekhar, Jayaraman

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Ground and Excited State Intramolecular Proton Transfer in Salicylic Acid:  an Ab Initio Electronic Structure Investigation von Maheshwari, Shruti, Chowdhury, Arindam, Sathyamurthy, Narayanasami, Mishra, Hirdyesh, Tripathi, H. B, Panda, Manoranjan, Chandrasekhar, Jayaraman

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The design, synthesis and structure–activity relationships of 1-aryl-4-aminoalkylisoquinolines: A novel series of CRF-1 receptor antagonists von Yoon, Taeyoung, De Lombaert, Stéphane, Brodbeck, Robbin, Gulianello, Michael, Chandrasekhar, Jayaraman, Horvath, Raymond F., Ge, Ping, Kershaw, Mark T., Krause, James E., Kehne, John, Hoffman, Diane, Doller, Darío, Hodgetts, Kevin J.

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Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3‑Kinase (PI3K) β Inhibitor von Chandrasekhar, Jayaraman, Dick, Ryan, Van Veldhuizen, Joshua, Koditek, David, Lepist, Eve-Irene, McGrath, Mary E, Patel, Leena, Phillips, Gary, Sedillo, Kassandra, Somoza, John R, Therrien, Joseph, Till, Nicholas A, Treiberg, Jennifer, Villaseñor, Armando G, Zherebina, Yelena, Perreault, Stephane

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Interaction of 2,4-Diaminopyrimidine-Containing Drugs Including Fedratinib and Trimethoprim with Thiamine Transporters von Giacomini, Marilyn M, Hao, Jia, Liang, Xiaomin, Chandrasekhar, Jayaraman, Twelves, Jolyn, Whitney, J Andrew, Lepist, Eve-Irene, Ray, Adrian S

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Discovery of a Phosphoinositide 3‑Kinase (PI3K) β/δ Inhibitor for the Treatment of Phosphatase and Tensin Homolog (PTEN) Deficient Tumors: Building PI3Kβ Potency in a PI3Kδ-Selecti... von Perreault, Stephane, Chandrasekhar, Jayaraman, Cui, Zhi-Hua, Evarts, Jerry, Hao, Jia, Kaplan, Joshua A, Kashishian, Adam, Keegan, Kathleen S, Kenney, Thomas, Koditek, David, Lad, Latesh, Lepist, Eve-Irene, McGrath, Mary E, Patel, Leena, Phillips, Bart, Therrien, Joseph, Treiberg, Jennifer, Yahiaoui, Anella, Phillips, Gary

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Discovery of Orally Efficacious Phosphoinositide 3‑Kinase δ Inhibitors with Improved Metabolic Stability von Patel, Leena, Chandrasekhar, Jayaraman, Evarts, Jerry, Forseth, Kristen, Haran, Aaron C, Ip, Carmen, Kashishian, Adam, Kim, Musong, Koditek, David, Koppenol, Sandy, Lad, Latesh, Lepist, Eve-Irene, McGrath, Mary E, Perreault, Stephane, Puri, Kamal D, Villaseñor, Armando G, Somoza, John R, Steiner, Bart H, Therrien, Joseph, Treiberg, Jennifer, Phillips, Gary

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Time-Resolved Resonance Raman and Density Functional Studies on the Ground State and Short-Lived Intermediates of Tetrabromo-p-benzoquinone von Puranik, Mrinalini, Chandrasekhar, Jayaraman, Snijders, Jaap G, Umapathy, Siva

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Structure of the triplet excited state of tetrabromo- p-benzoquinone from time-resolved resonance Raman spectra and ab initio calculations von Puranik, Mrinalini, Chandrasekhar, Jayaraman, Umapathy, Siva

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Double Aromaticity in the 3,5-Dehydrophenyl Cation and in Cyclo[6]carbon von Schleyer, Paul v. R, Jiao, Haijun, Glukhovtsev, Mikhail N, Chandrasekhar, Jayaraman, Kraka, Elfi

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2,4,6-Triaminopyrimidine as a Novel Hinge Binder in a Series of PI3Kδ Selective Inhibitors von Patel, Leena, Chandrasekhar, Jayaraman, Evarts, Jerry, Haran, Aaron C, Ip, Carmen, Kaplan, Joshua A, Kim, Musong, Koditek, David, Lad, Latesh, Lepist, Eve-Irene, McGrath, Mary E, Novikov, Nikolai, Perreault, Stephane, Puri, Kamal D, Somoza, John R, Steiner, Bart H, Stevens, Kirk L, Therrien, Joseph, Treiberg, Jennifer, Villaseñor, Armando G, Yeung, Arthur, Phillips, Gary

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The JAK1/2 Inhibitor Momelotinib Does Not Inhibit Thiamine Uptake in Vitro von Giacomini, Marilyn, Hao, Jia, Liang, Xiaomin, Chandrasekhar, Jayaraman, Twelves, Jolyn, Whitney, Andy, Lepist, Irene, Ray, Adrian

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Discovery of Lanraplenib (GS-9876): A Once-Daily Spleen Tyrosine Kinase Inhibitor for Autoimmune Diseases von Blomgren, Peter, Chandrasekhar, Jayaraman, Di Paolo, Julie A, Fung, Wanchi, Geng, Guoju, Ip, Carmen, Jones, Randall, Kropf, Jeffrey E, Lansdon, Eric B, Lee, Seung, Lo, Jennifer R, Mitchell, Scott A, Murray, Bernard, Pohlmeyer, Chris, Schmitt, Aaron, Suekawa-Pirrone, Kimberly, Wise, Sarah, Xiong, Jin-Ming, Xu, Jianjun, Yu, Helen, Zhao, Zhongdong, Currie, Kevin S

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Exploiting the Helical Motif for Enhanced Nonlinear Optical Response:  Hyperpolarizability of Substituted m-Phenylene Oligomers von Panda, Manoranjan, Chandrasekhar, Jayaraman

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