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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

Journal of computer-aided molecular design, 2008-03, Vol.22 (3-4), p.213-228

2008

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New Proluciferin Substrates for Human CYP4 Family Enzymes

Applied biochemistry and biotechnology, 2021-01, Vol.193 (1), p.218-237

2021

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Efficient overlay of small organic molecules using 3D pharmacophores

Journal of computer-aided molecular design, 2006-12, Vol.20 (12), p.773-788

2006

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N‐methyl‐D‐aspartate receptor dysfunction by unmutated human antibodies against the NR1 subunit

Annals of neurology, 2019-05, Vol.85 (5), p.771-776

2019

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Disrupting TSLP–TSLP receptor interactions via putative small molecule inhibitors yields a novel and efficient treatment option for atopic diseases

EMBO molecular medicine, 2024-07, Vol.16 (7), p.1630-1656

2024

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Identification and validation of a novel dual small-molecule TLR2/8 antagonist

Biochemical pharmacology, 2020-07, Vol.177, p.113957, Article 113957

2020

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Functional characterization and mechanistic modeling of the human cytochrome P450 enzyme CYP4A22

FEBS letters, 2019-08, Vol.593 (16), p.2214-2225

2019

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Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1

Biochemical pharmacology, 2020-04, Vol.174, p.113850-113850, Article 113850

2020

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The novel small-molecule antagonist MMG-11 preferentially inhibits TLR2/1 signaling

Biochemical pharmacology, 2020-01, Vol.171, p.113687, Article 113687

2020

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Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast

Biochemical pharmacology, 2017-12, Vol.146, p.174-187

2017

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Impact of fluorination on proteolytic stability of peptides: a case study with α-chymotrypsin and pepsin

Amino acids, 2014-12, Vol.46 (12), p.2733-2744

2014

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Discovery of Sanggenon G as a natural cell-permeable small-molecular weight inhibitor of X-linked inhibitor of apoptosis protein (XIAP)

FEBS open bio, 2014-01, Vol.4 (1), p.659-671

2014

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Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase

Journal of computer-aided molecular design, 2013-08, Vol.27 (8), p.723-738

2013

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Identification of a pyrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening

Biochemical pharmacology, 2018-08, Vol.154, p.148-160

2018

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A common polymorphic variant of UGT1A5 displays increased activity due to optimized cofactor binding

FEBS letters, 2018-06, Vol.592 (11), p.1837-1846

2018

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Exploring the Chemical Space of Proluciferins as Probe Substrates for Human Cytochrome P450 Enzymes

Applied biochemistry and biotechnology, 2023-02, Vol.195 (2), p.1042-1058

2023

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Acute myeloid leukaemia-derived Langerhans-like cells enhance Th1 polarization upon TLR2 engagement

Pharmacological research, 2016-03, Vol.105, p.44-53

2016

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A common polymorphic variant of UGT 1A5 displays increased activity due to optimized cofactor binding

FEBS letters, 2018-06, Vol.592 (11), p.1837-1846

2018

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Corticosteroid Biosynthesis Revisited: Substrate Specificity of Steroid 21‐Hydroxylase

The FASEB journal, 2020-04, Vol.34 (S1), p.1-1

2020

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The UV-filter benzophenone-1 inhibits 17β-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals

Biochemical pharmacology, 2010-04, Vol.79 (8), p.1189-1199

2010

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Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC–MurF): experimental and computational characterization

Journal of computer-aided molecular design, 2015-06, Vol.29 (6), p.541-560

2015

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Novel pharmacological chaperones that correct phenylketonuria in mice

Human molecular genetics, 2012-04, Vol.21 (8), p.1877-1887

2012

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Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors

Future medicinal chemistry, 2019-06, Vol.11 (12), p.1387-1401

2019

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High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

Journal of computer-aided molecular design, 2006-12, Vol.20 (12), p.703-715

2006

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Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans

Biochemical pharmacology, 2013-04, Vol.85 (7), p.881-887

2013

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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

New Proluciferin Substrates for Human CYP4 Family Enzymes

Efficient overlay of small organic molecules using 3D pharmacophores

N‐methyl‐D‐aspartate receptor dysfunction by unmutated human antibodies against the NR1 subunit

Disrupting TSLP–TSLP receptor interactions via putative small molecule inhibitors yields a novel and efficient treatment option for atopic diseases

Identification and validation of a novel dual small-molecule TLR2/8 antagonist

Functional characterization and mechanistic modeling of the human cytochrome P450 enzyme CYP4A22

Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1

The novel small-molecule antagonist MMG-11 preferentially inhibits TLR2/1 signaling

Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast

Impact of fluorination on proteolytic stability of peptides: a case study with α-chymotrypsin and pepsin

Discovery of Sanggenon G as a natural cell-permeable small-molecular weight inhibitor of X-linked inhibitor of apoptosis protein (XIAP)

Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase

Identification of a pyrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening

A common polymorphic variant of UGT1A5 displays increased activity due to optimized cofactor binding

Exploring the Chemical Space of Proluciferins as Probe Substrates for Human Cytochrome P450 Enzymes

Acute myeloid leukaemia-derived Langerhans-like cells enhance Th1 polarization upon TLR2 engagement

A common polymorphic variant of UGT 1A5 displays increased activity due to optimized cofactor binding

Corticosteroid Biosynthesis Revisited: Substrate Specificity of Steroid 21‐Hydroxylase

The UV-filter benzophenone-1 inhibits 17β-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals

Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC–MurF): experimental and computational characterization

Novel pharmacological chaperones that correct phenylketonuria in mice

Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans

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