ChemDigest - Basic bits and bolts of chemistry

16Jan 2020

Proteolysis-Targeting Chimeras as Therapeutics and Tools for Biological Discovery

G.M. Burslem, and C.M. Crews, "Proteolysis-Targeting Chimeras as Therapeutics and Tools for Biological Discovery", Cell, 2020. http://dx.doi.org/10.1016/j.cell.2019.11.031

15Jan 2020

Mayr Reactivity Scales Poster

by David B ⋅ Leave a Comment

15Jan 2020

Computational Method for Structure-Based Analysis of SAR Transfer

by David B ⋅ Leave a Comment

[1]

D. Bonanni, M.L. Lolli, and J. Bajorath, "Computational Method for Structure-Based Analysis of SAR Transfer", Journal of Medicinal Chemistry, vol. 63, pp. 1388-1396, 2020. http://dx.doi.org/10.1021/acs.jmedchem.9b01931

15Jan 2020

Synthesis of rare sugar isomers through site-selective epimerization

by David B ⋅ Leave a Comment

[1]

Y. Wang, H.M. Carder, and A.E. Wendlandt, "Synthesis of rare sugar isomers through site-selective epimerization", Nature, 2020. http://dx.doi.org/10.1038/s41586-020-1937-1

14Jan 2020

New Chemical Modalities and Strategic Thinking in Early Drug Discovery

by David B ⋅ Leave a Comment

[1]

M. Blanco, and K.M. Gardinier, "New Chemical Modalities and Strategic Thinking in Early Drug Discovery", ACS Medicinal Chemistry Letters, 2020. http://dx.doi.org/10.1021/acsmedchemlett.9b00582

13Jan 2020

The Application of Negative Design to Design More Desirable Virtual Screening Library

by David B ⋅ Leave a Comment

A new shot at the concept of « unwanted fragments »
[1]

Z. Yang, J. He, A. Lu, T. Hou, and D. Cao, "Application of Negative Design To Design a More Desirable Virtual Screening Library", Journal of Medicinal Chemistry, 2020. http://dx.doi.org/10.1021/acs.jmedchem.9b01476

13Jan 2020

18F-Trifluoromethanesulfinate Enables Direct C–H 18F-Trifluoromethylation of Native Aromatic Residues in Peptides

by David B ⋅ Leave a Comment

[1]

C.W. Kee, O. Tack, F. Guibbal, T.C. Wilson, P.G. Isenegger, M. Imiołek, S. Verhoog, M. Tilby, G. Boscutti, S. Ashworth, J. Chupin, R. Kashani, A.W.J. Poh, J.K. Sosabowski, S. Macholl, C. Plisson, B. Cornelissen, M.C. Willis, J. Passchier, B.G. Davis, and V. Gouverneur, "18F-Trifluoromethanesulfinate Enables Direct C–H 18F-Trifluoromethylation of Native Aromatic Residues in Peptides", Journal of the American Chemical Society, vol. 142, pp. 1180-1185, 2020. http://dx.doi.org/10.1021/jacs.9b11709

11Jan 2020

Machine learning classification can reduce false positives in structure-based virtual screening

by David B ⋅ Leave a Comment

[1]

Y. Adeshina, E. Deeds, and J. Karanicolas, "Machine learning classification can reduce false positives in structure-based virtual screening", 2020. http://dx.doi.org/10.1101/2020.01.10.902411

10Jan 2020

Why LogD Matters / ΔLogD Cheat Sheet

by David B ⋅ Leave a Comment

10Jan 2020

Visible Light-Induced Borylation of C–O, C–N, and C–X Bonds

by David B ⋅ Leave a Comment

[1]

S. Jin, H.T. Dang, G.C. Haug, R. He, V.D. Nguyen, V.T. Nguyen, H.D. Arman, K.S. Schanze, and O.V. Larionov, "Visible Light-Induced Borylation of C–O, C–N, and C–X Bonds", Journal of the American Chemical Society, vol. 142, pp. 1603-1613, 2020. http://dx.doi.org/10.1021/jacs.9b12519

09Jan 2020

Ligand binding free energy and kinetics calculation in 2020

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[1]

V. Limongelli, "Ligand binding free energy and kinetics calculation in 2020", WIREs Computational Molecular Science, 2020. http://dx.doi.org/10.1002/wcms.1455

09Jan 2020

A general and green fluoroalkylation reaction promoted via noncovalent interactions between acetone and fluoroalkyl iodides

by David B ⋅ Leave a Comment

[1]

T. Mao, M. Ma, L. Zhao, D. Xue, Y. Yu, J. Gu, and C. He, "A general and green fluoroalkylation reaction promoted via noncovalent interactions between acetone and fluoroalkyl iodides", Chemical Communications, vol. 56, pp. 1815-1818, 2020. http://dx.doi.org/10.1039/C9CC09517A

08Jan 2020

Fragment-to-Lead Medicinal Chemistry Publications in 2018

by David B ⋅ Leave a Comment

[1]

D.A. Erlanson, I.J.P. de Esch, W. Jahnke, C.N. Johnson, and P.N. Mortenson, "Fragment-to-Lead Medicinal Chemistry Publications in 2018", Journal of Medicinal Chemistry, 2020. http://dx.doi.org/10.1021/acs.jmedchem.9b01581

07Jan 2020

Cobalt‐Catalyzed Cross‐Coupling of Functionalized Alkylzinc Reagents with (Hetero)Aryl Halides

by David B ⋅ Leave a Comment

Knochel
[1]

F.H. Lutter, L. Grokenberger, P. Spieß, J.M. Hammann, K. Karaghiosoff, and P. Knochel, "Cobalt-Catalyzed Cross-Coupling of Functionalized Alkylzinc Reagents with (Hetero)Aryl Halides", Angewandte Chemie International Edition, 2020. http://dx.doi.org/10.1002/anie.201914490

07Jan 2020

Copper-Catalyzed Coupling of Sulfonamides with Alkylamines: Synthesis of (E)-N-Sulfonylformamidines

by David B ⋅ Leave a Comment

[1]

Q. Gou, Z. Liu, T. Cao, X. Tan, W. Shi, M. Ran, F. Cheng, and J. Qin, "Copper-Catalyzed Coupling of Sulfonamides with Alkylamines: Synthesis of (E)-N-Sulfonylformamidines", The Journal of Organic Chemistry, 2020. http://dx.doi.org/10.1021/acs.joc.9b02860

06Jan 2020

Site-Selective C–H Alkylation of Piperazine Substrates via Organic Photoredox Catalysis

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Nicewicz with GSK
[1]

J.B. McManus, N.P.R. Onuska, M.S. Jeffreys, N.C. Goodwin, and D.A. Nicewicz, "Site-Selective C–H Alkylation of Piperazine Substrates via Organic Photoredox Catalysis", Organic Letters, vol. 22, pp. 679-683, 2020. http://dx.doi.org/10.1021/acs.orglett.9b04456

06Jan 2020

Machine learning in drug discovery and development part 1 – a primer

by David B ⋅ Leave a Comment

[1]

A. Talevi, J.F. Morales, G. Hather, J. Podichetty, S. Kim, P.C. Bloomingdale, S. Kim, J. Burton, J.D. Brown, A.G. Winterstein, S. Schmidt, J.K. White, and D.J. Conrado, "Machine learning in drug discovery and development part 1 – a primer", CPT: Pharmacometrics & Systems Pharmacology, 2020. http://dx.doi.org/10.1002/psp4.12491

05Jan 2020

Unsaturated Nitrogen-containing heterocycles

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Nice infographics by Roman A. Valiulin :
link

03Jan 2020

De novo generation of hit-like molecules from gene expression signatures using artificial intelligence

by David B ⋅ Leave a Comment

(Bayer)
[1]

O. Méndez-Lucio, B. Baillif, D. Clevert, D. Rouquié, and J. Wichard, "De novo generation of hit-like molecules from gene expression signatures using artificial intelligence", Nature Communications, vol. 11, 2020. http://dx.doi.org/10.1038/s41467-019-13807-w

02Jan 2020

Readily accessible sp3-rich cyclic hydrazine frameworks exploiting nitrogen fluxionality

by David B ⋅ Leave a Comment

[1]
highlighted in https://www.chemistryworld.com/news/synthetic-strategy-exploits-fluxional-nitrogen-to-deliver-three-chiral-centres-for-the-price-of-one/4011029.article

C. Dean, S. Rajkumar, S. Roesner, N. Carson, G.J. Clarkson, M. Wills, M. Jones, and M. Shipman, "Readily accessible sp3-rich cyclic hydrazine frameworks exploiting nitrogen fluxionality", Chemical Science, vol. 11, pp. 1636-1642, 2020. http://dx.doi.org/10.1039/C9SC04849A

02Jan 2020

Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs

by David B ⋅ Leave a Comment

AstraZeneca
[1]

B. Jeffries, Z. Wang, H.R. Felstead, J. Le Questel, J.S. Scott, E. Chiarparin, J. Graton, and B. Linclau, "Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs", Journal of Medicinal Chemistry, vol. 63, pp. 1002-1031, 2020. http://dx.doi.org/10.1021/acs.jmedchem.9b01172

02Jan 2020

Visible Light-Mediated (Hetero)aryl Amination Using Ni(II) Salts and Photoredox Catalysis in Flow: A Synthesis of Tetracaine

by David B ⋅ Leave a Comment

[1]

B.Y. Park, M.T. Pirnot, and S.L. Buchwald, "Visible Light-Mediated (Hetero)aryl Amination Using Ni(II) Salts and Photoredox Catalysis in Flow: A Synthesis of Tetracaine", The Journal of Organic Chemistry, 2020. http://dx.doi.org/10.1021/acs.joc.9b03107

02Jan 2020

The Pattern of Acetylation Defines the Priming Activity of Chitosan Tetramers

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[1]

S. Basa, M. Nampally, T. Honorato, S.N. Das, A.R. Podile, N.E. El Gueddari, and B.M. Moerschbacher, "The Pattern of Acetylation Defines the Priming Activity of Chitosan Tetramers", Journal of the American Chemical Society, vol. 142, pp. 1975-1986, 2020. http://dx.doi.org/10.1021/jacs.9b11466

31Déc 2019

Anaphylaxis Induced by Peptide Coupling Agents: Lessons Learned from Repeated Exposure to HATU, HBTU, and HCTU

by David B ⋅ Leave a Comment

[1]

K.J. McKnelly, W. Sokol, and J.S. Nowick, "Anaphylaxis Induced by Peptide Coupling Agents: Lessons Learned from Repeated Exposure to HATU, HBTU, and HCTU", The Journal of Organic Chemistry, vol. 85, pp. 1764-1768, 2019. http://dx.doi.org/10.1021/acs.joc.9b03280

30Déc 2019

New Promise and Opportunities for Allosteric Kinase Inhibitors

by David B ⋅ Leave a Comment

[1]

X. Lu, J.B. Smaill, and K. Ding, "New Promise and Opportunities for Allosteric Kinase Inhibitors", Angewandte Chemie, 2019. http://dx.doi.org/10.1002/ange.201914525

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