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Hydrogen Bond Acceptor Propensity of Different Fluorine Atom Types: An Analysis of Experimentally and Computationally Derived Parameters

Chemistry : a European journal, 2021-06, Vol.27 (34), p.8764-8773

2021

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Comparability of mixed IC₅₀ data - a statistical analysis

PloS one, 2013-04, Vol.8 (4), p.e61007

2013

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Fluorine as a Hydrogen-Bond Acceptor: Experimental Evidence and Computational Calculations

Chemistry : a European journal, 2014-08, Vol.20 (35), p.11058-11068

2014

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Fluorine NMR functional screening: from purified enzymes to human intact living cells

Journal of biomolecular NMR, 2020-11, Vol.74 (10-11), p.613-631

2020

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Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton’s Tyrosine Kinase

Journal of medicinal chemistry, 2020-05, Vol.63 (10), p.5102-5118

2020

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Intermolecular and Intramolecular Hydrogen Bonds Involving Fluorine Atoms: Implications for Recognition, Selectivity, and Chemical Properties

ChemMedChem, 2012-02, Vol.7 (2), p.262-272

2012

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Ligand-Based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects

Journal of medicinal chemistry, 2019-03, Vol.62 (5), p.2218-2244

2019

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1H and 19F NMR chemical shifts for hydrogen bond strength determination: Correlations between experimental and computed values

Journal of Magnetic Resonance Open, 2022-12, Vol.12-13, p.100070, Article 100070

2022

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Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1β

Nature communications, 2023-09, Vol.14 (1), p.5497-5497, Article 5497

2023

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DCAF1-based PROTACs with activity against clinically validated targets overcoming intrinsic- and acquired-degrader resistance

Nature communications, 2024-01, Vol.15 (1), p.275-19, Article 275

2024

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Weak Intermolecular Hydrogen Bonds with Fluorine: Detection and Implications for Enzymatic/Chemical Reactions, Chemical Properties, and Ligand/Protein Fluorine NMR Screening

Chemistry : a European journal, 2016-05, Vol.22 (22), p.7592-7601

2016

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QM assisted ML for 19F NMR chemical shift prediction

Journal of computer-aided molecular design, 2024-12, Vol.38 (1), p.4-4, Article 4

2024

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Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors

Journal of medicinal chemistry, 2017-03, Vol.60 (5), p.1946-1958

2017

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Fluorine local environment: from screening to drug design

Drug discovery today, 2012-08, Vol.17 (15-16), p.890-897

2012

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Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments

Proteins, structure, function, and bioinformatics, 2010-12, Vol.78 (16), p.3281-3291

2010

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Application of the rule of shielding in the design of novel fluorinated structural motifs and peptidomimetics

Journal of fluorine chemistry, 2013-08, Vol.152, p.129-135

2013

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Predicting Polypharmacology by Binding Site Similarity: From Kinases to the Protein Universe

Journal of chemical information and modeling, 2010-08, Vol.50 (8), p.1418-1431

2010

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QM assisted ML for 19 F NMR chemical shift prediction

Journal of computer-aided molecular design, 2023-12, Vol.38 (1), p.4

2023

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3-Aminopyrazole Inhibitors of CDK2/Cyclin A as Antitumor Agents. 1. Lead Finding

Journal of medicinal chemistry, 2004-06, Vol.47 (13), p.3367-3380

2004

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Design and generation of highly diverse fluorinated fragment libraries and their efficient screening with improved (19) F NMR methodology

ChemMedChem, 2013-12, Vol.8 (12), p.2057-2069

2013

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Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery

Journal of chemical information and modeling, 2010-06, Vol.50 (6), p.1062-1074

2010

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The Experimental Uncertainty of Heterogeneous Public K i Data

Journal of medicinal chemistry, 2012-06, Vol.55 (11), p.5165-5173

2012

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Optimization of 6,6-dimethyl pyrrolo[3,4- c]pyrazoles: Identification of PHA-793887, a potent CDK inhibitor suitable for intravenous dosing

Bioorganic & medicinal chemistry, 2010-03, Vol.18 (5), p.1844-1853

2010

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3-Aminopyrazole Inhibitors of CDK2/Cyclin A as Antitumor Agents. 2. Lead Optimization

Journal of medicinal chemistry, 2005-04, Vol.48 (8), p.2944-2956

2005

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Technical and practical aspects of (19) F NMR-based screening: toward sensitive high-throughput screening with rapid deconvolution

Magnetic resonance in chemistry, 2012-09, Vol.50 (9), p.592-597

2012

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Hydrogen Bond Acceptor Propensity of Different Fluorine Atom Types: An Analysis of Experimentally and Computationally Derived Parameters

Comparability of mixed IC₅₀ data - a statistical analysis

Fluorine as a Hydrogen-Bond Acceptor: Experimental Evidence and Computational Calculations

Fluorine NMR functional screening: from purified enzymes to human intact living cells

Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton’s Tyrosine Kinase

Intermolecular and Intramolecular Hydrogen Bonds Involving Fluorine Atoms: Implications for Recognition, Selectivity, and Chemical Properties

Ligand-Based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects

1H and 19F NMR chemical shifts for hydrogen bond strength determination: Correlations between experimental and computed values

Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1β

DCAF1-based PROTACs with activity against clinically validated targets overcoming intrinsic- and acquired-degrader resistance

Weak Intermolecular Hydrogen Bonds with Fluorine: Detection and Implications for Enzymatic/Chemical Reactions, Chemical Properties, and Ligand/Protein Fluorine NMR Screening

QM assisted ML for 19F NMR chemical shift prediction

Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors

Fluorine local environment: from screening to drug design

Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments

Application of the rule of shielding in the design of novel fluorinated structural motifs and peptidomimetics

Predicting Polypharmacology by Binding Site Similarity: From Kinases to the Protein Universe

QM assisted ML for 19 F NMR chemical shift prediction

3-Aminopyrazole Inhibitors of CDK2/Cyclin A as Antitumor Agents. 1. Lead Finding

Design and generation of highly diverse fluorinated fragment libraries and their efficient screening with improved (19) F NMR methodology

Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery

The Experimental Uncertainty of Heterogeneous Public K i Data

Optimization of 6,6-dimethyl pyrrolo[3,4- c]pyrazoles: Identification of PHA-793887, a potent CDK inhibitor suitable for intravenous dosing

3-Aminopyrazole Inhibitors of CDK2/Cyclin A as Antitumor Agents. 2. Lead Optimization

Technical and practical aspects of (19) F NMR-based screening: toward sensitive high-throughput screening with rapid deconvolution

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