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The influence of calculated physicochemical properties of compounds on their ADMET profiles

Bioorganic & medicinal chemistry letters, 2021-03, Vol.36, p.127825-127825, Article 127825

2021

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Use of Solvent Mapping for Characterizing the Binding Site and for Predicting the Inhibition of the Human Ether-á-Go-Go-Related K+ Channel

Chemical research in toxicology, 2022-08, Vol.35 (8), p.1359-1369

2022

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Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism

Bioorganic & medicinal chemistry, 2013-07, Vol.21 (14), p.4011-4019

2013

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Corrigendum to “Identification and experimental confirmation of novel cGMP efflux inhibitors by virtual ligand screening of vardenafil-analogues” [Biomed. Pharmacother. 126 (2020) 110109]

Biomedicine & pharmacotherapy, 2022-08, Vol.152, p.113228-113228, Article 113228

2022

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Human PLD structures enable drug design and characterization of isoenzyme selectivity

Nature chemical biology, 2020-04, Vol.16 (4), p.391-399

2020

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Can we use docking and scoring for hit-to-lead optimization?

Journal of computer-aided molecular design, 2008-03, Vol.22 (3-4), p.161-168

2008

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Identification and experimental confirmation of novel cGMP efflux inhibitors by virtual ligand screening of vardenafil-analogues

Biomedicine & pharmacotherapy, 2020-06, Vol.126, p.110109, Article 110109

2020

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In silico prediction of hERG inhibition

Future medicinal chemistry, 2015-01, Vol.7 (5), p.571-586

2015

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EC144 Is a Potent Inhibitor of the Heat Shock Protein 90

Journal of medicinal chemistry, 2012-09, Vol.55 (17), p.7786-7795

2012

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Discovery of Small-Molecule Inhibitors of Bcl-2 through Structure-Based Computer Screening

Journal of medicinal chemistry, 2001-12, Vol.44 (25), p.4313-4324

2001

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Discovery of biaryls as RORγ inverse agonists by using structure-based design

Bioorganic & medicinal chemistry letters, 2016-05, Vol.26 (10), p.2459-2463

2016

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Computational solvent mapping in structure-based drug design

Future medicinal chemistry, 2015-01, Vol.7 (3), p.337-353

2015

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The use of fake ligands from computational solvent mapping in ligand and structure-based virtual screening

Future medicinal chemistry, 2016-10, Vol.8 (15), p.1815-1823

2016

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Virtual screening for kinase targets

Current medicinal chemistry, 2004-03, Vol.11 (6), p.693-707

2004

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Identification and Biochemical Characterization of Small-Molecule Inhibitors of Clostridium botulinum Neurotoxin Serotype A

Antimicrobial Agents and Chemotherapy, 2009-08, Vol.53 (8), p.3478-3486

2009

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Role of Bivalent Cations in Structural Stabilities of New Drug Targets ——Vacciniarelated Kinases (VRK) from Molecular Dynamics Simulations

Current pharmaceutical design, 2013-04, Vol.19 (12), p.2269-2281

2013

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Pharmacophore-Based discovery of substituted pyridines as novel dopamine transporter inhibitors

Bioorganic & medicinal chemistry letters, 2003-02, Vol.13 (3), p.513-517

2003

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Structure-Based Approach for the Discovery of Bis-benzamidines as Novel Inhibitors of Matriptase

Journal of medicinal chemistry, 2001-04, Vol.44 (9), p.1349-1355

2001

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The statistics of virtual screening and lead optimization

Journal of computer-aided molecular design, 2015-10, Vol.29 (10), p.923-936

2015

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Synthesis and evaluation of the sunflower derived trypsin inhibitor as a potent inhibitor of the type II transmembrane serine protease, matriptase

Bioorganic & medicinal chemistry letters, 2001-09, Vol.11 (18), p.2515-2519

2001

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Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators

Bioorganic & medicinal chemistry letters, 2020-02, Vol.30 (4), p.126852, Article 126852

2020

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Pharmacophore-based discovery of 3,4-disubstituted pyrrolidines as a novel class of monoamine transporter inhibitors

Bioorganic & medicinal chemistry letters, 2001-05, Vol.11 (9), p.1113-1118

2001

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Molecular modeling and docking studies of the oxytocin receptor

Future medicinal chemistry, 2018-01, Vol.10 (2), p.135-155

2018

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Discovery of a Novel Dopamine Transporter Inhibitor, 4-Hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidyl 4-Methylphenyl Ketone, as a Potential Cocaine Antagonist through 3D-Database Pharmacophore Searching. Molecular Modeling, Structure−Activity Relationships, and Behavioral Pharmacological Studies

Journal of medicinal chemistry, 2000-02, Vol.43 (3), p.351-360

2000

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Structural Basis of Binding of High-Affinity Ligands to Protein Kinase C: Prediction of the Binding Modes through a New Molecular Dynamics Method and Evaluation by Site-Directed Mutagenesis

Journal of medicinal chemistry, 2001-05, Vol.44 (11), p.1690-1701

2001

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The influence of calculated physicochemical properties of compounds on their ADMET profiles

Use of Solvent Mapping for Characterizing the Binding Site and for Predicting the Inhibition of the Human Ether-á-Go-Go-Related K+ Channel

Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism

Corrigendum to “Identification and experimental confirmation of novel cGMP efflux inhibitors by virtual ligand screening of vardenafil-analogues” [Biomed. Pharmacother. 126 (2020) 110109]

Human PLD structures enable drug design and characterization of isoenzyme selectivity

Can we use docking and scoring for hit-to-lead optimization?

Identification and experimental confirmation of novel cGMP efflux inhibitors by virtual ligand screening of vardenafil-analogues

In silico prediction of hERG inhibition

EC144 Is a Potent Inhibitor of the Heat Shock Protein 90

Discovery of Small-Molecule Inhibitors of Bcl-2 through Structure-Based Computer Screening

Discovery of biaryls as RORγ inverse agonists by using structure-based design

Computational solvent mapping in structure-based drug design

The use of fake ligands from computational solvent mapping in ligand and structure-based virtual screening

Virtual screening for kinase targets

Identification and Biochemical Characterization of Small-Molecule Inhibitors of Clostridium botulinum Neurotoxin Serotype A

Role of Bivalent Cations in Structural Stabilities of New Drug Targets ——Vacciniarelated Kinases (VRK) from Molecular Dynamics Simulations

Pharmacophore-Based discovery of substituted pyridines as novel dopamine transporter inhibitors

Structure-Based Approach for the Discovery of Bis-benzamidines as Novel Inhibitors of Matriptase

The statistics of virtual screening and lead optimization

Synthesis and evaluation of the sunflower derived trypsin inhibitor as a potent inhibitor of the type II transmembrane serine protease, matriptase

Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators

Pharmacophore-based discovery of 3,4-disubstituted pyrrolidines as a novel class of monoamine transporter inhibitors

Molecular modeling and docking studies of the oxytocin receptor

Discovery of a Novel Dopamine Transporter Inhibitor, 4-Hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidyl 4-Methylphenyl Ketone, as a Potential Cocaine Antagonist through 3D-Database Pharmacophore Searching. Molecular Modeling, Structure−Activity Relationships, and Behavioral Pharmacological Studies

Structural Basis of Binding of High-Affinity Ligands to Protein Kinase C: Prediction of the Binding Modes through a New Molecular Dynamics Method and Evaluation by Site-Directed Mutagenesis

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