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Structure-based search for new inhibitors of cholinesterases

International journal of molecular sciences, 2013-03, Vol.14 (3), p.5608-5632

2013

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Accounting for induced-fit effects in docking: what is possible and what is not?

Current topics in medicinal chemistry, 2011, Vol.11 (2), p.179-191

Sotriffer, Christoph A

2011

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Slow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD Simulations

PloS one, 2015-05, Vol.10 (5), p.e0127009-e0127009

2015

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SFCscore(RF): a random forest-based scoring function for improved affinity prediction of protein-ligand complexes

Journal of chemical information and modeling, 2013-08, Vol.53 (8), p.1923-1933

2013

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Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase

PloS one, 2013-02, Vol.8 (2), p.e56788-e56788

2013

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Discovery of Highly Selective and Nanomolar Carbamate-Based Butyrylcholinesterase Inhibitors by Rational Investigation into Their Inhibition Mode

Journal of medicinal chemistry, 2016-03, Vol.59 (5), p.2067-2082

2016

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Pipecolic Acid Derivatives As Small-Molecule Inhibitors of the Legionella MIP Protein

Journal of medicinal chemistry, 2011-01, Vol.54 (1), p.277-283

2011

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How Reliable Are Current Docking Approaches for Structure-Based Drug Design? Lessons from Aldose Reductase

Angewandte Chemie International Edition, 2007-01, Vol.46 (19), p.3575-3578

2007

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Structure of the Yersinia pestis FabV Enoyl-ACP Reductase and Its Interaction with Two 2-Pyridone Inhibitors

Structure (London), 2012-01, Vol.20 (1), p.89-100

2012

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Probing flexibility and "induced-fit" phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations

Proteins, structure, function, and bioinformatics, 2004-07, Vol.56 (1), p.52-66

2004

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Amine substitution of quinazolinones leads to selective nanomolar AChE inhibitors with ‘inverted’ binding mode

Bioorganic & medicinal chemistry, 2014-09, Vol.22 (17), p.4867-4881

2014

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Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study

Journal of chemical information and modeling, 2007-07, Vol.47 (4), p.1590-1598

2007

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Target Flexibility: An Emerging Consideration in Drug Discovery and Design

Journal of medicinal chemistry, 2008-10, Vol.51 (20), p.6237-6255

2008

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SFCscore: Scoring functions for affinity prediction of protein-ligand complexes

Proteins, structure, function, and bioinformatics, 2008-11, Vol.73 (2), p.395-419

2008

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Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons

Angewandte Chemie (International ed.), 2007-01, Vol.46 (44), p.8511-8514

2007

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Acetylcholinesterase Inhibitors with Photoswitchable Inhibition of β‑Amyloid Aggregation

ACS chemical neuroscience, 2014-05, Vol.5 (5), p.377-389

2014

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MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules

Bioinformatics, 2013-01, Vol.29 (1), p.62-68

2013

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Computer-Aided Design and Synthesis of Nonpeptidic Plasmepsin II and IV Inhibitors

ChemMedChem, 2008-09, Vol.3 (9), p.1323-1336

2008

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Empirical Scoring Functions for Affinity Prediction of Protein-ligand Complexes

Molecular informatics, 2016-12, Vol.35 (11-12), p.541-548

2016

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Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the Staphylococcus aureus FabI Enzyme–Product Complex

Biochemistry (Easton), 2013-06, Vol.52 (24), p.4217-4228

2013

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Controlling Supramolecular Structures of Drugs by Light

Molecular pharmaceutics, 2020-12, Vol.17 (12), p.4704-4708

2020

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Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions

Journal of molecular biology, 2006-10, Vol.363 (1), p.174-187

2006

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Pyrrolidine Derivatives as Plasmepsin Inhibitors: Binding Mode Analysis Assisted by Molecular Dynamics Simulations of a Highly Flexible Protein

ChemMedChem, 2010-03, Vol.5 (3), p.443-454

2010

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Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (ACP) Reductase Inhibitor

The Journal of biological chemistry, 2014-06, Vol.289 (23), p.15987-16005

2014

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Discovery of a Novel Binding Trench in HIV Integrase

Journal of medicinal chemistry, 2004-04, Vol.47 (8), p.1879-1881

2004

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Structure-based search for new inhibitors of cholinesterases

Accounting for induced-fit effects in docking: what is possible and what is not?

Slow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD Simulations

SFCscore(RF): a random forest-based scoring function for improved affinity prediction of protein-ligand complexes

Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase

Discovery of Highly Selective and Nanomolar Carbamate-Based Butyrylcholinesterase Inhibitors by Rational Investigation into Their Inhibition Mode

Pipecolic Acid Derivatives As Small-Molecule Inhibitors of the Legionella MIP Protein

How Reliable Are Current Docking Approaches for Structure-Based Drug Design? Lessons from Aldose Reductase

Structure of the Yersinia pestis FabV Enoyl-ACP Reductase and Its Interaction with Two 2-Pyridone Inhibitors

Probing flexibility and "induced-fit" phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations

Amine substitution of quinazolinones leads to selective nanomolar AChE inhibitors with ‘inverted’ binding mode

Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study

Target Flexibility: An Emerging Consideration in Drug Discovery and Design

SFCscore: Scoring functions for affinity prediction of protein-ligand complexes

Thermodynamic Inhibition Profile of a Cyclopentyl and a Cyclohexyl Derivative towards Thrombin: The Same but for Different Reasons

Acetylcholinesterase Inhibitors with Photoswitchable Inhibition of β‑Amyloid Aggregation

MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules

Computer-Aided Design and Synthesis of Nonpeptidic Plasmepsin II and IV Inhibitors

Empirical Scoring Functions for Affinity Prediction of Protein-ligand Complexes

Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the Staphylococcus aureus FabI Enzyme–Product Complex

Controlling Supramolecular Structures of Drugs by Light

Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions

Pyrrolidine Derivatives as Plasmepsin Inhibitors: Binding Mode Analysis Assisted by Molecular Dynamics Simulations of a Highly Flexible Protein

Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (ACP) Reductase Inhibitor

Discovery of a Novel Binding Trench in HIV Integrase

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