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Pharmacophores in Drug Research

Molecular informatics, 2010-07, Vol.29 (6-7), p.470-475

Langer, Thierry

2010

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Evidence and isolation of tetrahedral intermediates formed upon the addition of lithium carbenoids to Weinreb amides and N-acylpyrroles

Chemical communications (Cambridge, England), 2017, Vol.53 (68), p.9498-9501

2017

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Antivirals against the Chikungunya Virus

Viruses, 2021-07, Vol.13 (7), p.1307

2021

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QPHAR: quantitative pharmacophore activity relationship: method and validation

Journal of cheminformatics, 2021-08, Vol.13 (1), p.57-57, Article 57

2021

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Greedy 3-Point Search (G3PS)-A Novel Algorithm for Pharmacophore Alignment

Molecules (Basel, Switzerland), 2021-11, Vol.26 (23), p.7201

2021

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Recognizing Pitfalls in Virtual Screening: A Critical Review

Journal of chemical information and modeling, 2012-04, Vol.52 (4), p.867-881

2012

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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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Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors

International journal of molecular sciences, 2021-07, Vol.22 (14), p.7714

2021

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Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA

Frontiers in chemistry, 2018-06, Vol.6, p.229-229

2018

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Recent advancements on the use of 2-methyltetrahydrofuran in organometallic chemistry

Monatshefte für Chemie, 2017-01, Vol.148 (1), p.37-48

2017

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A Robust, Eco-Friendly Access to Secondary Thioamides through the Addition of Organolithium Reagents to Isothiocyanates in Cyclopentyl Methyl Ether (CPME)

Chemistry : a European journal, 2015-12, Vol.21 (52), p.18966-18970

2015

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Sustainable Asymmetric Organolithium Chemistry: Enantio‐ and Chemoselective Acylations through Recycling of Solvent, Sparteine, and Weinreb “Amine”

ChemSusChem, 2019-03, Vol.12 (6), p.1147-1154

2019

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Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations

Journal of chemical information and modeling, 2017-02, Vol.57 (2), p.365-385

2017

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Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks

Molecules (Basel, Switzerland), 2021-10, Vol.26 (20), p.6185

2021

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Cognitive profiling and proteomic analysis of the modafinil analogue S-CE-123 in experienced aged rats

Scientific reports, 2021-12, Vol.11 (1), p.23962-23962, Article 23962

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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Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening

PloS one, 2022-06, Vol.17 (6), p.e0269563-e0269563

2022

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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

Journal of chemical information and modeling, 2006-07, Vol.46 (4), p.1848-1861

2006

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Evaluating the stability of pharmacophore features using molecular dynamics simulations

Biochemical and biophysical research communications, 2016-02, Vol.470 (3), p.685-689

2016

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Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods

International journal of molecular sciences, 2018-12, Vol.20 (1), p.27

2018

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Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation

Pharmaceuticals (Basel, Switzerland), 2022-09, Vol.15 (9), p.1122

2022

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In Silico Identification of Potential Druggable Binding Sites on CIN85 SH3 Domain

International journal of molecular sciences, 2021-01, Vol.22 (2), p.534

2021

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Update on PET Tracer Development for Muscarinic Acetylcholine Receptors

Pharmaceuticals (Basel, Switzerland), 2021-06, Vol.14 (6), p.530

2021

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Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks

Frontiers in chemistry, 2022-05, Vol.10

2022

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Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines

International journal of molecular sciences, 2022-10, Vol.23 (20), p.12363

2022

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Pharmacophores in Drug Research

Evidence and isolation of tetrahedral intermediates formed upon the addition of lithium carbenoids to Weinreb amides and N-acylpyrroles

Antivirals against the Chikungunya Virus

QPHAR: quantitative pharmacophore activity relationship: method and validation

Greedy 3-Point Search (G3PS)-A Novel Algorithm for Pharmacophore Alignment

Recognizing Pitfalls in Virtual Screening: A Critical Review

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

Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors

Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA

Recent advancements on the use of 2-methyltetrahydrofuran in organometallic chemistry

A Robust, Eco-Friendly Access to Secondary Thioamides through the Addition of Organolithium Reagents to Isothiocyanates in Cyclopentyl Methyl Ether (CPME)

Sustainable Asymmetric Organolithium Chemistry: Enantio‐ and Chemoselective Acylations through Recycling of Solvent, Sparteine, and Weinreb “Amine”

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations

Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks

Cognitive profiling and proteomic analysis of the modafinil analogue S-CE-123 in experienced aged rats

Efficient overlay of small organic molecules using 3D pharmacophores

Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

Evaluating the stability of pharmacophore features using molecular dynamics simulations

Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods

Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation

In Silico Identification of Potential Druggable Binding Sites on CIN85 SH3 Domain

Update on PET Tracer Development for Muscarinic Acetylcholine Receptors

Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks

Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines

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