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Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Perlovich G.
PMID: 32831288
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Aug 01;76:696-706. doi: 10.1107/S2052520620007362. Epub 2020 Jul 21.

Based on the review of the literature results the database of the fusion temperatures of two-component molecular crystals (1947 co-crystals) and individual components thereof was built up. To improve the design of co-crystals with predictable melting temperatures, the correlation...

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Perlovich G. Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020;76:696-706doi: 10.1107/S2052520620007362.
Perlovich, G. (2020). Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems. Acta crystallographica Section B, Structural science, crystal engineering and materials, 76696-706. https://doi.org/10.1107/S2052520620007362
Perlovich, German. "Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 76 (2020): 696-706. doi: https://doi.org/10.1107/S2052520620007362
Perlovich G. Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Aug 01;76:696-706. doi: 10.1107/S2052520620007362. Epub 2020 Jul 21. PMID: 32831288.
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Probing the free-state solution behavior of drugs and their tendencies to self-aggregate into nano-entities.

Nature protocols

LaPlante SR, Roux V, Shahout F, LaPlante G, Woo S, Denk MM, Larda ST, Ayotte Y.
PMID: 34707256
Nat Protoc. 2021 Nov;16(11):5250-5273. doi: 10.1038/s41596-021-00612-3. Epub 2021 Oct 27.

The free-state solution behaviors of drugs profoundly affect their properties. Therefore, it is critical to properly evaluate a drug's unique multiphase equilibrium when in an aqueous enviroment, which can comprise lone molecules, self-associating aggregate states and solid phases. To...

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LaPlante SR, Roux V, Shahout F, et al. Probing the free-state solution behavior of drugs and their tendencies to self-aggregate into nano-entities. Nat Protoc. 2021;16(11):5250-5273doi: 10.1038/s41596-021-00612-3.
LaPlante, S. R., Roux, V., Shahout, F., LaPlante, G., Woo, S., Denk, M. M., Larda, S. T., & Ayotte, Y. (2021). Probing the free-state solution behavior of drugs and their tendencies to self-aggregate into nano-entities. Nature protocols, 16(11), 5250-5273. https://doi.org/10.1038/s41596-021-00612-3
LaPlante, Steven R, et al. "Probing the free-state solution behavior of drugs and their tendencies to self-aggregate into nano-entities." Nature protocols vol. 16,11 (2021): 5250-5273. doi: https://doi.org/10.1038/s41596-021-00612-3
LaPlante SR, Roux V, Shahout F, LaPlante G, Woo S, Denk MM, Larda ST, Ayotte Y. Probing the free-state solution behavior of drugs and their tendencies to self-aggregate into nano-entities. Nat Protoc. 2021 Nov;16(11):5250-5273. doi: 10.1038/s41596-021-00612-3. Epub 2021 Oct 27. PMID: 34707256.
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The In Silico Fischer Lock-and-Key Model: The Combined Use of Molecular Descriptors and Docking Poses for the Repurposing of Old Drugs.

Methods in molecular biology (Clifton, N.J.)

Tutone M, Almerico AM.
PMID: 31773645
Methods Mol Biol. 2020;2089:29-39. doi: 10.1007/978-1-0716-0163-1_2.

Not always lead compound and/or derivatives are suitable for the specific biological target for which they are designed but, in some cases, discarded compounds proved to be good binders for other biological targets; therefore, drug repurposing constitute a valid...

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Tutone M, Almerico AM. The In Silico Fischer Lock-and-Key Model: The Combined Use of Molecular Descriptors and Docking Poses for the Repurposing of Old Drugs. Methods Mol Biol. 2020;2089:29-39doi: 10.1007/978-1-0716-0163-1_2.
Tutone, M., & Almerico, A. M. (2020). The In Silico Fischer Lock-and-Key Model: The Combined Use of Molecular Descriptors and Docking Poses for the Repurposing of Old Drugs. Methods in molecular biology (Clifton, N.J.), 208929-39. https://doi.org/10.1007/978-1-0716-0163-1_2
Tutone, Marco, and Almerico, Anna Maria. "The In Silico Fischer Lock-and-Key Model: The Combined Use of Molecular Descriptors and Docking Poses for the Repurposing of Old Drugs." Methods in molecular biology (Clifton, N.J.) vol. 2089 (2020): 29-39. doi: https://doi.org/10.1007/978-1-0716-0163-1_2
Tutone M, Almerico AM. The In Silico Fischer Lock-and-Key Model: The Combined Use of Molecular Descriptors and Docking Poses for the Repurposing of Old Drugs. Methods Mol Biol. 2020;2089:29-39. doi: 10.1007/978-1-0716-0163-1_2. PMID: 31773645.
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Is there enough focus on lipophilicity in drug discovery?.

Expert opinion on drug discovery

Lobo S.
PMID: 31736369
Expert Opin Drug Discov. 2020 Mar;15(3):261-263. doi: 10.1080/17460441.2020.1691995. Epub 2019 Nov 17.

No abstract available.

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Lobo S. Is there enough focus on lipophilicity in drug discovery?. Expert Opin Drug Discov. 2019;15(3):261-263doi: 10.1080/17460441.2020.1691995.
Lobo, S. (2020). Is there enough focus on lipophilicity in drug discovery?. Expert opinion on drug discovery, 15(3), 261-263. https://doi.org/10.1080/17460441.2020.1691995
Lobo, Sonia. "Is there enough focus on lipophilicity in drug discovery?." Expert opinion on drug discovery vol. 15,3 (2020): 261-263. doi: https://doi.org/10.1080/17460441.2020.1691995
Lobo S. Is there enough focus on lipophilicity in drug discovery?. Expert Opin Drug Discov. 2020 Mar;15(3):261-263. doi: 10.1080/17460441.2020.1691995. Epub 2019 Nov 17. PMID: 31736369.
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Modeling and simulation for medical product development and evaluation: highlights from the FDA-C-Path-ISOP 2013 workshop.

Journal of pharmacokinetics and pharmacodynamics

Romero K, Sinha V, Allerheiligen S, Danhof M, Pinheiro J, Kruhlak N, Wang Y, Wang SJ, Sauer JM, Marier JF, Corrigan B, Rogers J, Lambers Heerspink HJ, Gumbo T, Vis P, Watkins P, Morrison T, Gillespie W, Gordon MF, Stephenson D, Hanna D, Pfister M, Lalonde R, Colatsky T.
PMID: 25288257
J Pharmacokinet Pharmacodyn. 2014 Dec;41(6):545-52. doi: 10.1007/s10928-014-9390-0. Epub 2014 Oct 07.

Medical-product development has become increasingly challenging and resource-intensive. In 2004, the Food and Drug Administration (FDA) described critical challenges facing medical-product development by establishing the critical path initiative [1]. Priorities identified included the need for improved modeling and simulation...

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Romero K, Sinha V, Allerheiligen S, et al. Modeling and simulation for medical product development and evaluation: highlights from the FDA-C-Path-ISOP 2013 workshop. J Pharmacokinet Pharmacodyn. 2014;41(6):545-52doi: 10.1007/s10928-014-9390-0.
Romero, K., Sinha, V., Allerheiligen, S., Danhof, M., Pinheiro, J., Kruhlak, N., Wang, Y., Wang, S. J., Sauer, J. M., Marier, J. F., Corrigan, B., Rogers, J., Lambers Heerspink, H. J., Gumbo, T., Vis, P., Watkins, P., Morrison, T., Gillespie, W., Gordon, M. F., Stephenson, D., Hanna, D., Pfister, M., Lalonde, R., & Colatsky, T. (2014). Modeling and simulation for medical product development and evaluation: highlights from the FDA-C-Path-ISOP 2013 workshop. Journal of pharmacokinetics and pharmacodynamics, 41(6), 545-52. https://doi.org/10.1007/s10928-014-9390-0
Romero, Klaus, et al. "Modeling and simulation for medical product development and evaluation: highlights from the FDA-C-Path-ISOP 2013 workshop." Journal of pharmacokinetics and pharmacodynamics vol. 41,6 (2014): 545-52. doi: https://doi.org/10.1007/s10928-014-9390-0
Romero K, Sinha V, Allerheiligen S, Danhof M, Pinheiro J, Kruhlak N, Wang Y, Wang SJ, Sauer JM, Marier JF, Corrigan B, Rogers J, Lambers Heerspink HJ, Gumbo T, Vis P, Watkins P, Morrison T, Gillespie W, Gordon MF, Stephenson D, Hanna D, Pfister M, Lalonde R, Colatsky T. Modeling and simulation for medical product development and evaluation: highlights from the FDA-C-Path-ISOP 2013 workshop. J Pharmacokinet Pharmacodyn. 2014 Dec;41(6):545-52. doi: 10.1007/s10928-014-9390-0. Epub 2014 Oct 07. PMID: 25288257.
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Mass spectrometry for small molecule pharmaceutical product development: a review.

Mass spectrometry reviews

Gillespie TA, Winger BE.
PMID: 21500245
Mass Spectrom Rev. 2011 May-Jun;30(3):479-90. doi: 10.1002/mas.20289. Epub 2010 Dec 22.

Developing a pharmaceutical product has become increasingly difficult and expensive. With an emphasis on developing project knowledge at an earlier stage in development, the use of information-rich technologies (particularly MS) has continued to expand throughout product development. Continued improvements...

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Gillespie TA, Winger BE. Mass spectrometry for small molecule pharmaceutical product development: a review. Mass Spectrom Rev. 2010;30(3):479-90doi: 10.1002/mas.20289.
Gillespie, T. A., & Winger, B. E. (2011). Mass spectrometry for small molecule pharmaceutical product development: a review. Mass spectrometry reviews, 30(3), 479-90. https://doi.org/10.1002/mas.20289
Gillespie, Todd A, and Winger, Brian E. "Mass spectrometry for small molecule pharmaceutical product development: a review." Mass spectrometry reviews vol. 30,3 (2011): 479-90. doi: https://doi.org/10.1002/mas.20289
Gillespie TA, Winger BE. Mass spectrometry for small molecule pharmaceutical product development: a review. Mass Spectrom Rev. 2011 May-Jun;30(3):479-90. doi: 10.1002/mas.20289. Epub 2010 Dec 22. PMID: 21500245.
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Addressing the medicinal chemistry bottleneck: a lean approach to centralized purification.

ACS combinatorial science

Weller HN, Nirschl DS, Paulson JL, Hoffman SL, Bullock WH.
PMID: 22909004
ACS Comb Sci. 2012 Sep 10;14(9):520-6. doi: 10.1021/co300075g. Epub 2012 Aug 27.

The use of standardized lean manufacturing principles to improve drug discovery productivity is often thought to be at odds with fostering innovation. This manuscript describes how selective implementation of a lean optimized process, in this case centralized purification for...

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Weller HN, Nirschl DS, Paulson JL, et al. Addressing the medicinal chemistry bottleneck: a lean approach to centralized purification. ACS Comb Sci. 2012;14(9):520-6doi: 10.1021/co300075g.
Weller, H. N., Nirschl, D. S., Paulson, J. L., Hoffman, S. L., & Bullock, W. H. (2012). Addressing the medicinal chemistry bottleneck: a lean approach to centralized purification. ACS combinatorial science, 14(9), 520-6. https://doi.org/10.1021/co300075g
Weller, Harold N, et al. "Addressing the medicinal chemistry bottleneck: a lean approach to centralized purification." ACS combinatorial science vol. 14,9 (2012): 520-6. doi: https://doi.org/10.1021/co300075g
Weller HN, Nirschl DS, Paulson JL, Hoffman SL, Bullock WH. Addressing the medicinal chemistry bottleneck: a lean approach to centralized purification. ACS Comb Sci. 2012 Sep 10;14(9):520-6. doi: 10.1021/co300075g. Epub 2012 Aug 27. PMID: 22909004.
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Updating molecular properties during early drug discovery.

Drug discovery today

Caron G, Ermondi G.
PMID: 27890670
Drug Discov Today. 2017 Jun;22(6):835-840. doi: 10.1016/j.drudis.2016.11.017. Epub 2016 Nov 23.

Current multiparameter optimization (MPO) strategies make use of few experimental physicochemical descriptors (i.e., solubility at physiological pH and lipophilicity in the octanol/water system). Here, we show how new trends in drug discovery (i.e., large and flexible molecules for 'difficult'...

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Caron G, Ermondi G. Updating molecular properties during early drug discovery. Drug Discov Today. 2016;22(6):835-840doi: 10.1016/j.drudis.2016.11.017.
Caron, G., & Ermondi, G. (2017). Updating molecular properties during early drug discovery. Drug discovery today, 22(6), 835-840. https://doi.org/10.1016/j.drudis.2016.11.017
Caron, Giulia, and Ermondi, Giuseppe. "Updating molecular properties during early drug discovery." Drug discovery today vol. 22,6 (2017): 835-840. doi: https://doi.org/10.1016/j.drudis.2016.11.017
Caron G, Ermondi G. Updating molecular properties during early drug discovery. Drug Discov Today. 2017 Jun;22(6):835-840. doi: 10.1016/j.drudis.2016.11.017. Epub 2016 Nov 23. PMID: 27890670.
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Showing 73 to 80 of 80 entries