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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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How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Journal of Chemical Information and Modeling, 2009-03, Vol.49 (3), p.678-692

2009

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A combinatorial screen of the CLOUD uncovers a synergy targeting the androgen receptor

Nature chemical biology, 2017-07, Vol.13 (7), p.771

2017

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Real-time imaging of amygdalar network dynamics in vitro reveals a neurophysiological link to behavior in a mouse model of extremes in trait anxiety

The Journal of neuroscience, 2013-10, Vol.33 (41), p.16262-16267

2013

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Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches

Journal of chemical information and modeling, 2007-11, Vol.47 (6), p.2182-2196

2007

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Polymorphism in Tmem132d regulates expression and anxiety-related behavior through binding of RNA polymerase II complex

Translational psychiatry, 2018-01, Vol.8 (1), p.1-1, Article 1

2018

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The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery

Journal of medicinal chemistry, 2008-11, Vol.51 (22), p.7021-7040

2008

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Pharmacophore modeling and parallel screening for PPAR ligands

Journal of computer-aided molecular design, 2007-10, Vol.21 (10-11), p.575-590

2007

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Alizarine derivatives as new dual inhibitors of the HIV-1 reverse transcriptase-associated DNA polymerase and RNase H activities effective also on the RNase H activity of non-nucleoside resistant reverse transcriptases

The FEBS journal, 2011-05, Vol.278 (9), p.1444-1457

2011

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Epidermis-Type Lipoxygenase 3 Regulates Adipocyte Differentiation and Peroxisome Proliferator-Activated Receptor γ Activity

Molecular and Cellular Biology, 2010-08, Vol.30 (16), p.4077-4091

2010

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Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach

European journal of medicinal chemistry, 2012-04, Vol.50, p.216-229

2012

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Pharmacophore Modeling and Virtual Screening for Novel Acidic Inhibitors of Microsomal Prostaglandin E 2 Synthase-1 (mPGES-1)

Journal of medicinal chemistry, 2011-05, Vol.54 (9), p.3163-3174

2011

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Pharmacophore Modeling and Virtual Screening for Novel Acidic Inhibitors of Microsomal Prostaglandin E2 Synthase-1 (mPGES-1)

Journal of medicinal chemistry, 2011-05, Vol.54 (9), p.3163-3174

2011

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In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens

Planta medica, 2009-02, Vol.75 (3), p.195

2009

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Critical Comparison of Virtual Screening Methods against the MUV Data Set

Journal of Chemical Information and Modeling, 2009-10, Vol.49 (10), p.2168-2178

2009

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Characterization of new PPARγ agonists: Benzimidazole derivatives—importance of positions 5 and 6, and computational studies on the binding mode

Bioorganic & medicinal chemistry, 2010-08, Vol.18 (16), p.5885-5895

2010

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Abstract LB-099: A high-throughput screen of approved drugs uncovers a synergistic interaction targeting prostate cancer

Cancer research (Chicago, Ill.), 2015-08, Vol.75 (15_Supplement), p.LB-099-LB-099

2015

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One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space

Journal of chemical information and modeling, 2010-07, Vol.50 (7), p.1241-1247

2010

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Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

Bioorganic & medicinal chemistry, 2011-12, Vol.19 (23), p.7168-7180

2011

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Computer-aided discovery, validation, and mechanistic characterization of novel neolignan activators of peroxisome proliferator-activated receptor gamma

Molecular pharmacology, 2010-04, Vol.77 (4), p.559-566

2010

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Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening

Journal of medicinal chemistry, 2008-10, Vol.51 (20), p.6303-6317

2008

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Leoligin, the major lignan from Edelweiss, activates cholesteryl ester transfer protein

Atherosclerosis, 2011-11, Vol.219 (1), p.109-115

2011

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Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

Bioorganic & medicinal chemistry letters, 2011-01, Vol.21 (1), p.577-583

2011

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Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B

European journal of medicinal chemistry, 2012-02, Vol.48, p.284-295

2012

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Predicting Cyclooxygenase Inhibition by Three-Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

Molecular informatics, 2010-01, Vol.29 (1-2), p.75-86

2010

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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?

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

A combinatorial screen of the CLOUD uncovers a synergy targeting the androgen receptor

Real-time imaging of amygdalar network dynamics in vitro reveals a neurophysiological link to behavior in a mouse model of extremes in trait anxiety

Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches

Polymorphism in Tmem132d regulates expression and anxiety-related behavior through binding of RNA polymerase II complex

The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery

Pharmacophore modeling and parallel screening for PPAR ligands

Alizarine derivatives as new dual inhibitors of the HIV-1 reverse transcriptase-associated DNA polymerase and RNase H activities effective also on the RNase H activity of non-nucleoside resistant reverse transcriptases

Epidermis-Type Lipoxygenase 3 Regulates Adipocyte Differentiation and Peroxisome Proliferator-Activated Receptor γ Activity

Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach

Pharmacophore Modeling and Virtual Screening for Novel Acidic Inhibitors of Microsomal Prostaglandin E 2 Synthase-1 (mPGES-1)

Pharmacophore Modeling and Virtual Screening for Novel Acidic Inhibitors of Microsomal Prostaglandin E2 Synthase-1 (mPGES-1)

In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens

Critical Comparison of Virtual Screening Methods against the MUV Data Set

Characterization of new PPARγ agonists: Benzimidazole derivatives—importance of positions 5 and 6, and computational studies on the binding mode

Abstract LB-099: A high-throughput screen of approved drugs uncovers a synergistic interaction targeting prostate cancer

One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space

Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

Computer-aided discovery, validation, and mechanistic characterization of novel neolignan activators of peroxisome proliferator-activated receptor gamma

Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening

Leoligin, the major lignan from Edelweiss, activates cholesteryl ester transfer protein

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B

Predicting Cyclooxygenase Inhibition by Three-Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

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