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Kinetic mechanism of p53 oncogenic mutant aggregation and its inhibition

Proceedings of the National Academy of Sciences - PNAS, 2012-08, Vol.109 (34), p.13584-13589

2012

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Targeted rescue of a destabilized mutant of p53 by an in silico screened drug

Proceedings of the National Academy of Sciences - PNAS, 2008-07, Vol.105 (30), p.10360-10365

2008

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In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1296

2023

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Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery-Construction of a Diversity-Optimized Halogen-Enriched Fragment Library

Frontiers in chemistry, 2019-02, Vol.7, p.9

2019

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Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53

Structure (London), 2015-12, Vol.23 (12), p.2246-2255

2015

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Harnessing Fluorine–Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs

ACS chemical biology, 2016-08, Vol.11 (8), p.2265-2274

2016

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Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)

Frontiers in chemistry, 2022-02, Vol.9, p.815567-815567

2022

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Discovery of Ircinianin Lactones B and C—Two New Cyclic Sesterterpenes from the Marine Sponge Ircinia wistarii

Marine drugs, 2022-08, Vol.20 (8), p.532

2022

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Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and Benchmarking

Frontiers in chemistry, 2020-11, Vol.8, p.592289-592289

2020

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Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

Journal of medicinal chemistry, 2013-02, Vol.56 (4), p.1363-1388

2013

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Machine learning estimates of natural product conformational energies

PLoS computational biology, 2014-01, Vol.10 (1), p.e1003400-e1003400

2014

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Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2

Proceedings of the National Academy of Sciences - PNAS, 2012-10, Vol.109 (42), p.16906-16910

2012

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Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds

Journal of chemical theory and computation, 2011-07, Vol.7 (7), p.2307-2315

2011

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Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere

ACS chemical biology, 2015-12, Vol.10 (12), p.2725-2732

2015

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Hitting a Moving Target: Targeting Transient Protein States

Structure (London), 2013-12, Vol.21 (12), p.2095-2097

2013

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The Symmetric Tetravalent Sulfhydryl-Specific Linker NATBA Facilitates a Combinatorial “Tool Kit” Strategy for Phage Display-Based Selection of Functionalized Bicyclic Peptides

ACS omega, 2018-10, Vol.3 (10), p.12361-12368

2018

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Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38α Mitogen-Activated Protein Kinase to c‑Jun N‑Terminal Kinase 3

ACS omega, 2018-07, Vol.3 (7), p.7809-7831

2018

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Switching Between Bicyclic and Linear Peptides - The Sulfhydryl-Specific Linker TPSMB Enables Reversible Cyclization of Peptides

Frontiers in chemistry, 2018-10, Vol.6, p.484-484

2018

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Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes

Journal of medicinal chemistry, 2022-11, Vol.65 (21), p.14539-14552

2022

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Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets

Journal of chemical information and modeling, 2013-06, Vol.53 (6), p.1447-1462

2013

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Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53

Journal of the American Chemical Society, 2012-04, Vol.134 (15), p.6810-6818

2012

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Predicting the Magnitude of σ‑Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery

Journal of chemical information and modeling, 2019-02, Vol.59 (2), p.636-643

2019

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Statistical Analysis in Clinical and Experimental Medical Research: Simplified Guidance for Authors and Reviewers

Drug design, development and therapy, 2023-01, Vol.17, p.1959-1961

2023

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Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery

Journal of medicinal chemistry, 2023-08, Vol.66 (15), p.10202-10225

2023

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Scaffold Effects on Halogen Bonding Strength

Journal of chemical information and modeling, 2019-02, Vol.59 (2), p.885-894

2019

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Kinetic mechanism of p53 oncogenic mutant aggregation and its inhibition

Targeted rescue of a destabilized mutant of p53 by an in silico screened drug

In Silico Targeting of Fascin Protein for Cancer Therapy: Benchmarking, Virtual Screening and Molecular Dynamics Approaches

Embracing the Diversity of Halogen Bonding Motifs in Fragment-Based Drug Discovery-Construction of a Diversity-Optimized Halogen-Enriched Fragment Library

Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53

Harnessing Fluorine–Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs

Quadruple Target Evaluation of Diversity-Optimized Halogen-Enriched Fragments (HEFLibs) Reveals Substantial Ligand Efficiency for AP2-Associated Protein Kinase 1 (AAK1)

Discovery of Ircinianin Lactones B and C—Two New Cyclic Sesterterpenes from the Marine Sponge Ircinia wistarii

Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and Benchmarking

Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

Machine learning estimates of natural product conformational energies

Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2

Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds

Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere

Hitting a Moving Target: Targeting Transient Protein States

The Symmetric Tetravalent Sulfhydryl-Specific Linker NATBA Facilitates a Combinatorial “Tool Kit” Strategy for Phage Display-Based Selection of Functionalized Bicyclic Peptides

Structural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38α Mitogen-Activated Protein Kinase to c‑Jun N‑Terminal Kinase 3

Switching Between Bicyclic and Linear Peptides - The Sulfhydryl-Specific Linker TPSMB Enables Reversible Cyclization of Peptides

Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes

Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets

Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant p53

Predicting the Magnitude of σ‑Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery

Statistical Analysis in Clinical and Experimental Medical Research: Simplified Guidance for Authors and Reviewers

Principles and Applications of CF2X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery

Scaffold Effects on Halogen Bonding Strength

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