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CONCEPTS: New dynamic algorithm for de novo drug suggestion

program design

Murcko MA, Pearlman DA.
GSID: xwFbsA8QkVkJ
DA Pearlman, MA Murcko - Journal of computational chemistry, 1993 - Wiley Online Library

We describe a new method for de novo design of molecules that bind to protein active sites. The method, CONCEPTS (Creation of Novel Compounds by Evaluation of Particles at …

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Pearlman, D. A., & Murcko, M. A. (1993). CONCEPTS: New dynamic algorithm for de novo drug suggestion. Journal of computational chemistry, 14(10), 1184-1193.
Pearlman, David A., and Mark A. Murcko. "CONCEPTS: New dynamic algorithm for de novo drug suggestion." Journal of computational chemistry 14.10 (1993): 1184-1193.
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Bis(silylenyl)-substituted ferrocene-stabilized η.

Dalton transactions (Cambridge, England : 2003)

Luecke MP, Porwal D, Kostenko A, Zhou YP, Yao S, Keck M, Limberg C, Oestreich M, Driess M.
PMID: 28967014
Dalton Trans. 2017 Dec 21;46(47):16412-16418. doi: 10.1039/c7dt03301j. Epub 2017 Oct 02.

Reaction of FeX

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Luecke MP, Porwal D, Kostenko A, et al. Bis(silylenyl)-substituted ferrocene-stabilized η. Dalton Trans. 2017;46(47):16412-16418doi: 10.1039/c7dt03301j.
Luecke, M. P., Porwal, D., Kostenko, A., Zhou, Y. P., Yao, S., Keck, M., Limberg, C., Oestreich, M., & Driess, M. (2017). Bis(silylenyl)-substituted ferrocene-stabilized η. Dalton transactions (Cambridge, England : 2003), 46(47), 16412-16418. https://doi.org/10.1039/c7dt03301j
Luecke, Marcel-Philip, et al. "Bis(silylenyl)-substituted ferrocene-stabilized η." Dalton transactions (Cambridge, England : 2003) vol. 46,47 (2017): 16412-16418. doi: https://doi.org/10.1039/c7dt03301j
Luecke MP, Porwal D, Kostenko A, Zhou YP, Yao S, Keck M, Limberg C, Oestreich M, Driess M. Bis(silylenyl)-substituted ferrocene-stabilized η. Dalton Trans. 2017 Dec 21;46(47):16412-16418. doi: 10.1039/c7dt03301j. Epub 2017 Oct 02. PMID: 28967014.
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Patent highlights: February-March 2016.

Pharmaceutical patent analyst

Mucke HA.
PMID: 27336587
Pharm Pat Anal. 2016 Jul;5(4):203-9. doi: 10.4155/ppa-2016-0019. Epub 2016 Jun 23.

A snapshot of noteworthy recent developments in the patent literature of relevance to pharmaceutical and medical research and development.

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Mucke HA. Patent highlights: February-March 2016. Pharm Pat Anal. 2016;5(4):203-9doi: 10.4155/ppa-2016-0019.
Mucke, H. A. (2016). Patent highlights: February-March 2016. Pharmaceutical patent analyst, 5(4), 203-9. https://doi.org/10.4155/ppa-2016-0019
Mucke, Hermann Am. "Patent highlights: February-March 2016." Pharmaceutical patent analyst vol. 5,4 (2016): 203-9. doi: https://doi.org/10.4155/ppa-2016-0019
Mucke HA. Patent highlights: February-March 2016. Pharm Pat Anal. 2016 Jul;5(4):203-9. doi: 10.4155/ppa-2016-0019. Epub 2016 Jun 23. PMID: 27336587.
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Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning.

Nature communications

Sanchez-Gonzalez A, Micaelli P, Olivier C, Barillot TR, Ilchen M, Lutman AA, Marinelli A, Maxwell T, Achner A, Agåker M, Berrah N, Bostedt C, Bozek JD, Buck J, Bucksbaum PH, Montero SC, Cooper B, Cryan JP, Dong M, Feifel R, Frasinski LJ, Fukuzawa H, Galler A, Hartmann G, Hartmann N, Helml W, Johnson AS, Knie A, Lindahl AO, Liu J, Motomura K, Mucke M, O'Grady C, Rubensson JE, Simpson ER, Squibb RJ, Såthe C, Ueda K, Vacher M, Walke DJ, Zhaunerchyk V, Coffee RN, Marangos JP.
PMID: 28580940
Nat Commun. 2017 Jun 05;8:15461. doi: 10.1038/ncomms15461.

Free-electron lasers providing ultra-short high-brightness pulses of X-ray radiation have great potential for a wide impact on science, and are a critical element for unravelling the structural dynamics of matter. To fully harness this potential, we must accurately know...

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Sanchez-Gonzalez A, Micaelli P, Olivier C, et al. Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning. Nat Commun. 2017;8:15461doi: 10.1038/ncomms15461.
Sanchez-Gonzalez, A., Micaelli, P., Olivier, C., Barillot, T. R., Ilchen, M., Lutman, A. A., Marinelli, A., Maxwell, T., Achner, A., Agåker, M., Berrah, N., Bostedt, C., Bozek, J. D., Buck, J., Bucksbaum, P. H., Montero, S. C., Cooper, B., Cryan, J. P., Dong, M., Feifel, R., Frasinski, L. J., Fukuzawa, H., Galler, A., Hartmann, G., Hartmann, N., Helml, W., Johnson, A. S., Knie, A., Lindahl, A. O., Liu, J., Motomura, K., Mucke, M., O'Grady, C., Rubensson, J. E., Simpson, E. R., Squibb, R. J., Såthe, C., Ueda, K., Vacher, M., Walke, D. J., Zhaunerchyk, V., Coffee, R. N., & Marangos, J. P. (2017). Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning. Nature communications, 815461. https://doi.org/10.1038/ncomms15461
Sanchez-Gonzalez, A, et al. "Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning." Nature communications vol. 8 (2017): 15461. doi: https://doi.org/10.1038/ncomms15461
Sanchez-Gonzalez A, Micaelli P, Olivier C, Barillot TR, Ilchen M, Lutman AA, Marinelli A, Maxwell T, Achner A, Agåker M, Berrah N, Bostedt C, Bozek JD, Buck J, Bucksbaum PH, Montero SC, Cooper B, Cryan JP, Dong M, Feifel R, Frasinski LJ, Fukuzawa H, Galler A, Hartmann G, Hartmann N, Helml W, Johnson AS, Knie A, Lindahl AO, Liu J, Motomura K, Mucke M, O'Grady C, Rubensson JE, Simpson ER, Squibb RJ, Såthe C, Ueda K, Vacher M, Walke DJ, Zhaunerchyk V, Coffee RN, Marangos JP. Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning. Nat Commun. 2017 Jun 05;8:15461. doi: 10.1038/ncomms15461. PMID: 28580940; PMCID: PMC5465316.
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Embryology of common urologic problems in children.

Pediatric annals

Muecke EC.
PMID: 24850535
Pediatr Ann. 1975 Sep 01;4(9):34-48. doi: 10.3928/0090-4481-19750901-06.

No abstract available.

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Muecke EC. Embryology of common urologic problems in children. Pediatr Ann. 1975;4(9):34-48doi: 10.3928/0090-4481-19750901-06.
Muecke, E. C. (1975). Embryology of common urologic problems in children. Pediatric annals, 4(9), 34-48. https://doi.org/10.3928/0090-4481-19750901-06
Muecke, E C. "Embryology of common urologic problems in children." Pediatric annals vol. 4,9 (1975): 34-48. doi: https://doi.org/10.3928/0090-4481-19750901-06
Muecke EC. Embryology of common urologic problems in children. Pediatr Ann. 1975 Sep 01;4(9):34-48. doi: 10.3928/0090-4481-19750901-06. PMID: 24850535.
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Stimulated X-ray Raman scattering - a critical assessment of the building block of nonlinear X-ray spectroscopy.

Faraday discussions

Kimberg V, Sanchez-Gonzalez A, Mercadier L, Weninger C, Lutman A, Ratner D, Coffee R, Bucher M, Mucke M, Agåker M, Såthe C, Bostedt C, Nordgren J, Rubensson JE, Rohringer N.
PMID: 27711899
Faraday Discuss. 2016 Dec 16;194:305-324. doi: 10.1039/c6fd00103c.

With the invention of femtosecond X-ray free-electron lasers (XFELs), studies of light-induced chemical reaction dynamics and structural dynamics reach a new era, allowing for time-resolved X-ray diffraction and spectroscopy. To ultimately probe coherent electron and nuclear dynamics on their...

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Kimberg V, Sanchez-Gonzalez A, Mercadier L, et al. Stimulated X-ray Raman scattering - a critical assessment of the building block of nonlinear X-ray spectroscopy. Faraday Discuss. 2016;194:305-324doi: 10.1039/c6fd00103c.
Kimberg, V., Sanchez-Gonzalez, A., Mercadier, L., Weninger, C., Lutman, A., Ratner, D., Coffee, R., Bucher, M., Mucke, M., Agåker, M., Såthe, C., Bostedt, C., Nordgren, J., Rubensson, J. E., & Rohringer, N. (2016). Stimulated X-ray Raman scattering - a critical assessment of the building block of nonlinear X-ray spectroscopy. Faraday discussions, 194305-324. https://doi.org/10.1039/c6fd00103c
Kimberg, Victor, et al. "Stimulated X-ray Raman scattering - a critical assessment of the building block of nonlinear X-ray spectroscopy." Faraday discussions vol. 194 (2016): 305-324. doi: https://doi.org/10.1039/c6fd00103c
Kimberg V, Sanchez-Gonzalez A, Mercadier L, Weninger C, Lutman A, Ratner D, Coffee R, Bucher M, Mucke M, Agåker M, Såthe C, Bostedt C, Nordgren J, Rubensson JE, Rohringer N. Stimulated X-ray Raman scattering - a critical assessment of the building block of nonlinear X-ray spectroscopy. Faraday Discuss. 2016 Dec 16;194:305-324. doi: 10.1039/c6fd00103c. PMID: 27711899.
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Carbon dioxide ion dissociations after inner shell excitation and ionization: the origin of site-specific effects.

The Journal of chemical physics

Eland JH, Zagorodskikh S, Squibb RJ, Mucke M, Sorensen SL, Feifel R.
PMID: 24832268
J Chem Phys. 2014 May 14;140(18):184305. doi: 10.1063/1.4872218.

Multi-coincidence experiments with detection of both electrons and ions from decay of core-excited and core-ionized states of CO2 confirm that O2(+) is formed specifically in Auger decay from the C1s-π* and O1s-π* resonances. Molecular rearrangement occurs by bending in...

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Eland JH, Zagorodskikh S, Squibb RJ, et al. Carbon dioxide ion dissociations after inner shell excitation and ionization: the origin of site-specific effects. J Chem Phys. 2014;140(18):184305doi: 10.1063/1.4872218.
Eland, J. H., Zagorodskikh, S., Squibb, R. J., Mucke, M., Sorensen, S. L., & Feifel, R. (2014). Carbon dioxide ion dissociations after inner shell excitation and ionization: the origin of site-specific effects. The Journal of chemical physics, 140(18), 184305. https://doi.org/10.1063/1.4872218
Eland, J H D, et al. "Carbon dioxide ion dissociations after inner shell excitation and ionization: the origin of site-specific effects." The Journal of chemical physics vol. 140,18 (2014): 184305. doi: https://doi.org/10.1063/1.4872218
Eland JH, Zagorodskikh S, Squibb RJ, Mucke M, Sorensen SL, Feifel R. Carbon dioxide ion dissociations after inner shell excitation and ionization: the origin of site-specific effects. J Chem Phys. 2014 May 14;140(18):184305. doi: 10.1063/1.4872218. PMID: 24832268.
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Regioselective oxidations of benzocarbaporphyrins with ferric chloride: a facile synthesis of bridged [18]annulene ketals with strong absorptions in the far red and an unexpected halogenation reaction at the interior carbon atom.

The Journal of organic chemistry

Lash TD, Muckey MA, Hayes MJ, Liu D, Spence JD, Ferrence GM.
PMID: 14575486
J Org Chem. 2003 Oct 31;68(22):8558-70. doi: 10.1021/jo030127h.

Benzocarbaporphyrins 4 were found to undergo regioselective oxidations with ferric chloride in methanol, ethanol, isopropyl alcohol, or ethylene glycol to give bridged benzo[18]annulene ketal derivatives 5 in excellent yields. These polar derivatives were generally isolated in a monoprotonated form...

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Lash TD, Muckey MA, Hayes MJ, et al. Regioselective oxidations of benzocarbaporphyrins with ferric chloride: a facile synthesis of bridged [18]annulene ketals with strong absorptions in the far red and an unexpected halogenation reaction at the interior carbon atom. J Org Chem. 2003;68(22):8558-70doi: 10.1021/jo030127h.
Lash, T. D., Muckey, M. A., Hayes, M. J., Liu, D., Spence, J. D., & Ferrence, G. M. (2003). Regioselective oxidations of benzocarbaporphyrins with ferric chloride: a facile synthesis of bridged [18]annulene ketals with strong absorptions in the far red and an unexpected halogenation reaction at the interior carbon atom. The Journal of organic chemistry, 68(22), 8558-70. https://doi.org/10.1021/jo030127h
Lash, Timothy D, et al. "Regioselective oxidations of benzocarbaporphyrins with ferric chloride: a facile synthesis of bridged [18]annulene ketals with strong absorptions in the far red and an unexpected halogenation reaction at the interior carbon atom." The Journal of organic chemistry vol. 68,22 (2003): 8558-70. doi: https://doi.org/10.1021/jo030127h
Lash TD, Muckey MA, Hayes MJ, Liu D, Spence JD, Ferrence GM. Regioselective oxidations of benzocarbaporphyrins with ferric chloride: a facile synthesis of bridged [18]annulene ketals with strong absorptions in the far red and an unexpected halogenation reaction at the interior carbon atom. J Org Chem. 2003 Oct 31;68(22):8558-70. doi: 10.1021/jo030127h. PMID: 14575486.
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Recent trends in ADHD pharmacotherapy: do we need more divided attention?.

IDrugs : the investigational drugs journal

Mucke HA.
PMID: 16049846
IDrugs. 2000 Sep;3(9):979-82.

No abstract available.

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Mucke HA. Recent trends in ADHD pharmacotherapy: do we need more divided attention?. IDrugs. 2000;3(9):979-82
Mucke, H. A. (2000). Recent trends in ADHD pharmacotherapy: do we need more divided attention?. IDrugs : the investigational drugs journal, 3(9), 979-82.
Mucke, H A. "Recent trends in ADHD pharmacotherapy: do we need more divided attention?." IDrugs : the investigational drugs journal vol. 3,9 (2000): 979-82.
Mucke HA. Recent trends in ADHD pharmacotherapy: do we need more divided attention?. IDrugs. 2000 Sep;3(9):979-82. PMID: 16049846.
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Malignant Disease of Antrum (Mastoid).

Proceedings of the Royal Society of Medicine

Muecke F.
PMID: 19984566
Proc R Soc Med. 1925;18:9.

No abstract available.

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Muecke F. Malignant Disease of Antrum (Mastoid). Proc R Soc Med. 1925;18:9
Muecke, F. (1925). Malignant Disease of Antrum (Mastoid). Proceedings of the Royal Society of Medicine, 189.
Muecke, F. "Malignant Disease of Antrum (Mastoid)." Proceedings of the Royal Society of Medicine vol. 18 (1925): 9.
Muecke F. Malignant Disease of Antrum (Mastoid). Proc R Soc Med. 1925;18:9. PMID: 19984566; PMCID: PMC2202059.
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Case of Double Nose.

Proceedings of the Royal Society of Medicine

Muecke FF, Souttar HS.
PMID: 19983779
Proc R Soc Med. 1924;17:8-9.

No abstract available.

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Muecke FF, Souttar HS. Case of Double Nose. Proc R Soc Med. 1924;17:8-9
Muecke, F. F., & Souttar, H. S. (1924). Case of Double Nose. Proceedings of the Royal Society of Medicine, 178-9.
Muecke, F F, and Souttar, H S. "Case of Double Nose." Proceedings of the Royal Society of Medicine vol. 17 (1924): 8-9.
Muecke FF, Souttar HS. Case of Double Nose. Proc R Soc Med. 1924;17:8-9. PMID: 19983779; PMCID: PMC2201845.
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Lateral Sinus Thrombosis and Paralysis of External Rectus.

Proceedings of the Royal Society of Medicine

Muecke FF.
PMID: 19978083
Proc R Soc Med. 1914;7:16-8.

No abstract available.

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Muecke FF. Lateral Sinus Thrombosis and Paralysis of External Rectus. Proc R Soc Med. 1914;7:16-8
Muecke, F. F. (1914). Lateral Sinus Thrombosis and Paralysis of External Rectus. Proceedings of the Royal Society of Medicine, 716-8.
Muecke, F F. "Lateral Sinus Thrombosis and Paralysis of External Rectus." Proceedings of the Royal Society of Medicine vol. 7 (1914): 16-8.
Muecke FF. Lateral Sinus Thrombosis and Paralysis of External Rectus. Proc R Soc Med. 1914;7:16-8. PMID: 19978083; PMCID: PMC2002710.
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Showing 1 to 12 of 129 entries