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Fragment screening using X-ray crystallography.

Topics in current chemistry

Davies TG, Tickle IJ.
PMID: 21678136
Top Curr Chem. 2012;317:33-59. doi: 10.1007/128_2011_179.

The fragment-based approach is now well established as an important component of modern drug discovery. A key part in establishing its position as a viable technique has been the development of a range of biophysical methodologies with sufficient sensitivity...

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Davies TG, Tickle IJ. Fragment screening using X-ray crystallography. Top Curr Chem. 2012;317:33-59doi: 10.1007/128_2011_179.
Davies, T. G., & Tickle, I. J. (2012). Fragment screening using X-ray crystallography. Topics in current chemistry, 31733-59. https://doi.org/10.1007/128_2011_179
Davies, Thomas G, and Tickle, Ian J. "Fragment screening using X-ray crystallography." Topics in current chemistry vol. 317 (2012): 33-59. doi: https://doi.org/10.1007/128_2011_179
Davies TG, Tickle IJ. Fragment screening using X-ray crystallography. Top Curr Chem. 2012;317:33-59. doi: 10.1007/128_2011_179. PMID: 21678136.
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Automated recycling of chemistry for virtual screening and library design.

Journal of chemical information and modeling

Vainio MJ, Kogej T, Raubacher F.
PMID: 22657574
J Chem Inf Model. 2012 Jul 23;52(7):1777-86. doi: 10.1021/ci300157m. Epub 2012 Jul 02.

An early stage drug discovery project needs to identify a number of chemically diverse and attractive compounds. These hit compounds are typically found through high-throughput screening campaigns. The diversity of the chemical libraries used in screening is therefore important....

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Vainio MJ, Kogej T, Raubacher F. Automated recycling of chemistry for virtual screening and library design. J Chem Inf Model. 2012;52(7):1777-86doi: 10.1021/ci300157m.
Vainio, M. J., Kogej, T., & Raubacher, F. (2012). Automated recycling of chemistry for virtual screening and library design. Journal of chemical information and modeling, 52(7), 1777-86. https://doi.org/10.1021/ci300157m
Vainio, Mikko J, et al. "Automated recycling of chemistry for virtual screening and library design." Journal of chemical information and modeling vol. 52,7 (2012): 1777-86. doi: https://doi.org/10.1021/ci300157m
Vainio MJ, Kogej T, Raubacher F. Automated recycling of chemistry for virtual screening and library design. J Chem Inf Model. 2012 Jul 23;52(7):1777-86. doi: 10.1021/ci300157m. Epub 2012 Jul 02. PMID: 22657574.
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Pharmaceutical structure montages as catalysts for design and discovery.

Future medicinal chemistry

Njarðarson JT.
PMID: 22650237
Future Med Chem. 2012 May;4(8):951-4. doi: 10.4155/fmc.12.30.

Majority of pharmaceuticals are small molecule organic compounds. Their structures are most effectively described and communicated using the graphical language of organic chemistry. A few years ago we decided to harness this powerful language to create new educational tools...

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Njarðarson JT. Pharmaceutical structure montages as catalysts for design and discovery. Future Med Chem. 2012;4(8):951-4doi: 10.4155/fmc.12.30.
Njarðarson, J. T. (2012). Pharmaceutical structure montages as catalysts for design and discovery. Future medicinal chemistry, 4(8), 951-4. https://doi.org/10.4155/fmc.12.30
Njarðarson, Jon T. "Pharmaceutical structure montages as catalysts for design and discovery." Future medicinal chemistry vol. 4,8 (2012): 951-4. doi: https://doi.org/10.4155/fmc.12.30
Njarðarson JT. Pharmaceutical structure montages as catalysts for design and discovery. Future Med Chem. 2012 May;4(8):951-4. doi: 10.4155/fmc.12.30. PMID: 22650237.
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Editorial.

Bioorganic & medicinal chemistry

Fuchter MJ.
PMID: 29885748
Bioorg Med Chem. 2018 Jul 15;26(11):2919-2920. doi: 10.1016/j.bmc.2018.05.037.

No abstract available.

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Fuchter MJ. Editorial. Bioorg Med Chem. 2018;26(11):2919-2920doi: 10.1016/j.bmc.2018.05.037.
Fuchter, M. J. (2018). Editorial. Bioorganic & medicinal chemistry, 26(11), 2919-2920. https://doi.org/10.1016/j.bmc.2018.05.037
Fuchter, Matthew J. "Editorial." Bioorganic & medicinal chemistry vol. 26,11 (2018): 2919-2920. doi: https://doi.org/10.1016/j.bmc.2018.05.037
Fuchter MJ. Editorial. Bioorg Med Chem. 2018 Jul 15;26(11):2919-2920. doi: 10.1016/j.bmc.2018.05.037. PMID: 29885748.
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Identification and Correction of Additive and Multiplicative Spatial Biases in Experimental High-Throughput Screening.

SLAS discovery : advancing life sciences R & D

Mazoure B, Caraus I, Nadon R, Makarenkov V.
PMID: 29346010
SLAS Discov. 2018 Jun;23(5):448-458. doi: 10.1177/2472555217750377. Epub 2018 Jan 18.

Data generated by high-throughput screening (HTS) technologies are prone to spatial bias. Traditionally, bias correction methods used in HTS assume either a simple additive or, more recently, a simple multiplicative spatial bias model. These models do not, however, always...

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Mazoure B, Caraus I, Nadon R, et al. Identification and Correction of Additive and Multiplicative Spatial Biases in Experimental High-Throughput Screening. SLAS Discov. 2018;23(5):448-458doi: 10.1177/2472555217750377.
Mazoure, B., Caraus, I., Nadon, R., & Makarenkov, V. (2018). Identification and Correction of Additive and Multiplicative Spatial Biases in Experimental High-Throughput Screening. SLAS discovery : advancing life sciences R & D, 23(5), 448-458. https://doi.org/10.1177/2472555217750377
Mazoure, Bogdan, et al. "Identification and Correction of Additive and Multiplicative Spatial Biases in Experimental High-Throughput Screening." SLAS discovery : advancing life sciences R & D vol. 23,5 (2018): 448-458. doi: https://doi.org/10.1177/2472555217750377
Mazoure B, Caraus I, Nadon R, Makarenkov V. Identification and Correction of Additive and Multiplicative Spatial Biases in Experimental High-Throughput Screening. SLAS Discov. 2018 Jun;23(5):448-458. doi: 10.1177/2472555217750377. Epub 2018 Jan 18. PMID: 29346010.
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The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals.

Journal of pharmaceutical sciences

Bryant MJ, Black SN, Blade H, Docherty R, Maloney AGP, Taylor SC.
PMID: 30615878
J Pharm Sci. 2019 May;108(5):1655-1662. doi: 10.1016/j.xphs.2018.12.011. Epub 2019 Jan 05.

We report the generation and statistical analysis of the CSD drug subset: a subset of the Cambridge Structural Database (CSD) consisting of every published small-molecule crystal structure containing an approved drug molecule. By making use of InChI matching, a...

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Bryant MJ, Black SN, Blade H, et al. The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals. J Pharm Sci. 2019;108(5):1655-1662doi: 10.1016/j.xphs.2018.12.011.
Bryant, M. J., Black, S. N., Blade, H., Docherty, R., Maloney, A. G. P., & Taylor, S. C. (2019). The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals. Journal of pharmaceutical sciences, 108(5), 1655-1662. https://doi.org/10.1016/j.xphs.2018.12.011
Bryant, Mathew J, et al. "The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals." Journal of pharmaceutical sciences vol. 108,5 (2019): 1655-1662. doi: https://doi.org/10.1016/j.xphs.2018.12.011
Bryant MJ, Black SN, Blade H, Docherty R, Maloney AGP, Taylor SC. The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals. J Pharm Sci. 2019 May;108(5):1655-1662. doi: 10.1016/j.xphs.2018.12.011. Epub 2019 Jan 05. PMID: 30615878.
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Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases.

Current topics in medicinal chemistry

Yadav DK.
PMID: 34028348
Curr Top Med Chem. 2021;21(8):684-685. doi: 10.2174/156802662108210319145541.

No abstract available.

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Yadav DK. Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases. Curr Top Med Chem. 2021;21(8):684-685doi: 10.2174/156802662108210319145541.
Yadav, D. K. (2021). Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases. Current topics in medicinal chemistry, 21(8), 684-685. https://doi.org/10.2174/156802662108210319145541
Yadav, Dharmendra Kumar. "Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases." Current topics in medicinal chemistry vol. 21,8 (2021): 684-685. doi: https://doi.org/10.2174/156802662108210319145541
Yadav DK. Recent Advances on Small Molecule Medicinal Chemistry to Treat Human Diseases. Curr Top Med Chem. 2021;21(8):684-685. doi: 10.2174/156802662108210319145541. PMID: 34028348.
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Virtual Compound Libraries in Computer-Assisted Drug Discovery.

Journal of chemical information and modeling

van Hilten N, Chevillard F, Kolb P.
PMID: 30624918
J Chem Inf Model. 2019 Feb 25;59(2):644-651. doi: 10.1021/acs.jcim.8b00737. Epub 2019 Jan 24.

The use of virtual compound libraries in computer-assisted drug discovery has gained in popularity and has already lead to numerous successes. Here, we examine key static and dynamic virtual library concepts that have been developed over the past decade....

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van Hilten N, Chevillard F, Kolb P. Virtual Compound Libraries in Computer-Assisted Drug Discovery. J Chem Inf Model. 2019;59(2):644-651doi: 10.1021/acs.jcim.8b00737.
van Hilten, N., Chevillard, F., & Kolb, P. (2019). Virtual Compound Libraries in Computer-Assisted Drug Discovery. Journal of chemical information and modeling, 59(2), 644-651. https://doi.org/10.1021/acs.jcim.8b00737
van Hilten, Niek, et al. "Virtual Compound Libraries in Computer-Assisted Drug Discovery." Journal of chemical information and modeling vol. 59,2 (2019): 644-651. doi: https://doi.org/10.1021/acs.jcim.8b00737
van Hilten N, Chevillard F, Kolb P. Virtual Compound Libraries in Computer-Assisted Drug Discovery. J Chem Inf Model. 2019 Feb 25;59(2):644-651. doi: 10.1021/acs.jcim.8b00737. Epub 2019 Jan 24. PMID: 30624918.
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DNA-Encoded Chemistry: Drug Discovery from a Few Good Reactions.

Chemical reviews

Fitzgerald PR, Paegel BM.
PMID: 33044817
Chem Rev. 2021 Jun 23;121(12):7155-7177. doi: 10.1021/acs.chemrev.0c00789. Epub 2020 Oct 12.

Click chemistry, proposed nearly 20 years ago, promised access to novel chemical space by empowering combinatorial library synthesis with a "few good reactions". These click reactions fulfilled key criteria (broad scope, quantitative yield, abundant starting material, mild reaction conditions,...

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Fitzgerald PR, Paegel BM. DNA-Encoded Chemistry: Drug Discovery from a Few Good Reactions. Chem Rev. 2020;121(12):7155-7177doi: 10.1021/acs.chemrev.0c00789.
Fitzgerald, P. R., & Paegel, B. M. (2021). DNA-Encoded Chemistry: Drug Discovery from a Few Good Reactions. Chemical reviews, 121(12), 7155-7177. https://doi.org/10.1021/acs.chemrev.0c00789
Fitzgerald, Patrick R, and Paegel, Brian M. "DNA-Encoded Chemistry: Drug Discovery from a Few Good Reactions." Chemical reviews vol. 121,12 (2021): 7155-7177. doi: https://doi.org/10.1021/acs.chemrev.0c00789
Fitzgerald PR, Paegel BM. DNA-Encoded Chemistry: Drug Discovery from a Few Good Reactions. Chem Rev. 2021 Jun 23;121(12):7155-7177. doi: 10.1021/acs.chemrev.0c00789. Epub 2020 Oct 12. PMID: 33044817; PMCID: PMC8345262.
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Fragment library design: using cheminformatics and expert chemists to fill gaps in existing fragment libraries.

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

Kutchukian PS, So SS, Fischer C, Waller CL.
PMID: 25709032
Methods Mol Biol. 2015;1289:43-53. doi: 10.1007/978-1-4939-2486-8_5.

Fragment based screening (FBS) has emerged as a mainstream lead discovery strategy in academia, biotechnology start-ups, and large pharma. As a prerequisite of FBS, a structurally diverse library of fragments is desirable in order to identify chemical matter that...

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Kutchukian PS, So SS, Fischer C, et al. Fragment library design: using cheminformatics and expert chemists to fill gaps in existing fragment libraries. Methods Mol Biol. 2015;1289:43-53doi: 10.1007/978-1-4939-2486-8_5.
Kutchukian, P. S., So, S. S., Fischer, C., & Waller, C. L. (2015). Fragment library design: using cheminformatics and expert chemists to fill gaps in existing fragment libraries. Methods in molecular biology (Clifton, N.J.), 128943-53. https://doi.org/10.1007/978-1-4939-2486-8_5
Kutchukian, Peter S, et al. "Fragment library design: using cheminformatics and expert chemists to fill gaps in existing fragment libraries." Methods in molecular biology (Clifton, N.J.) vol. 1289 (2015): 43-53. doi: https://doi.org/10.1007/978-1-4939-2486-8_5
Kutchukian PS, So SS, Fischer C, Waller CL. Fragment library design: using cheminformatics and expert chemists to fill gaps in existing fragment libraries. Methods Mol Biol. 2015;1289:43-53. doi: 10.1007/978-1-4939-2486-8_5. PMID: 25709032.
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Validation strategies for target prediction methods.

Briefings in bioinformatics

Mathai N, Chen Y, Kirchmair J.
PMID: 31220208
Brief Bioinform. 2020 May 21;21(3):791-802. doi: 10.1093/bib/bbz026.

Computational methods for target prediction, based on molecular similarity and network-based approaches, machine learning, docking and others, have evolved as valuable and powerful tools to aid the challenging task of mode of action identification for bioactive small molecules such...

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Mathai N, Chen Y, Kirchmair J. Validation strategies for target prediction methods. Brief Bioinform. 2020;21(3):791-802doi: 10.1093/bib/bbz026.
Mathai, N., Chen, Y., & Kirchmair, J. (2020). Validation strategies for target prediction methods. Briefings in bioinformatics, 21(3), 791-802. https://doi.org/10.1093/bib/bbz026
Mathai, Neann, et al. "Validation strategies for target prediction methods." Briefings in bioinformatics vol. 21,3 (2020): 791-802. doi: https://doi.org/10.1093/bib/bbz026
Mathai N, Chen Y, Kirchmair J. Validation strategies for target prediction methods. Brief Bioinform. 2020 May 21;21(3):791-802. doi: 10.1093/bib/bbz026. PMID: 31220208; PMCID: PMC7299289.
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Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions.

ACS chemical biology

Bosc N, Muller C, Hoffer L, Lagorce D, Bourg S, Derviaux C, Gourdel ME, Rain JC, Miller TW, Villoutreix BO, Miteva MA, Bonnet P, Morelli X, Sperandio O, Roche P.
PMID: 32320205
ACS Chem Biol. 2020 Jun 19;15(6):1566-1574. doi: 10.1021/acschembio.0c00179. Epub 2020 May 05.

Protein-protein interactions (PPIs) mediate nearly every cellular process and represent attractive targets for modulating disease states but are challenging to target with small molecules. Despite this, several PPI inhibitors (iPPIs) have entered clinical trials, and a growing number of...

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Bosc N, Muller C, Hoffer L, et al. Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions. ACS Chem Biol. 2020;15(6):1566-1574doi: 10.1021/acschembio.0c00179.
Bosc, N., Muller, C., Hoffer, L., Lagorce, D., Bourg, S., Derviaux, C., Gourdel, M. E., Rain, J. C., Miller, T. W., Villoutreix, B. O., Miteva, M. A., Bonnet, P., Morelli, X., Sperandio, O., & Roche, P. (2020). Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions. ACS chemical biology, 15(6), 1566-1574. https://doi.org/10.1021/acschembio.0c00179
Bosc, Nicolas, et al. "Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions." ACS chemical biology vol. 15,6 (2020): 1566-1574. doi: https://doi.org/10.1021/acschembio.0c00179
Bosc N, Muller C, Hoffer L, Lagorce D, Bourg S, Derviaux C, Gourdel ME, Rain JC, Miller TW, Villoutreix BO, Miteva MA, Bonnet P, Morelli X, Sperandio O, Roche P. Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions. ACS Chem Biol. 2020 Jun 19;15(6):1566-1574. doi: 10.1021/acschembio.0c00179. Epub 2020 May 05. PMID: 32320205; PMCID: PMC7399473.
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Showing 1 to 12 of 39 entries