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Artificial Intelligence-Based Computational Screening and Functional Assays Identify Candidate Small Molecule Antagonists of PTPmu-Dependent Adhesion

International journal of molecular sciences, 2023-02, Vol.24 (5), p.4274

2023

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Predicting new molecular targets for known drugs

Nature (London), 2009-11, Vol.462 (7270), p.175-181

2009

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Quantifying biogenic bias in screening libraries

Nature chemical biology, 2009-07, Vol.5 (7), p.479-483

2009

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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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Synthesis and Biological Evaluation of the 1‑Arylpyrazole Class of σ1 Receptor Antagonists: Identification of 4‑{2-[5-Methyl-1-(naphthalen-2-yl)‑1H‑pyrazol-3-yloxy]ethyl}morpholine (S1RA, E‑52862)

Journal of medicinal chemistry, 2012-10, Vol.55 (19), p.8211-8224

2012

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AtomNet-Aided OTUD7B Inhibitor Discovery and Validation

Cancers, 2023-01, Vol.15 (2), p.517

2023

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SPOP and OTUD7A Control EWS–FLI1 Protein Stability to Govern Ewing Sarcoma Growth

Advanced science, 2021-07, Vol.8 (14), p.e2004846-n/a

2021

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Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening

Journal of chemical information and modeling, 2006-09, Vol.46 (5), p.2146-2157

2006

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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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Carbamoylation abrogates the antioxidant potential of hydrogen sulfide

Biochimie, 2013-11, Vol.95 (11), p.2069-2075

2013

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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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Synthesis, induced-fit docking investigations, and in vitro aldose reductase inhibitory activity of non-carboxylic acid containing 2,4-thiazolidinedione derivatives

Bioorganic & medicinal chemistry, 2008-06, Vol.16 (11), p.5840-5852

2008

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Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors

Journal of chemical information and modeling, 2006-05, Vol.46 (3), p.1301-1311

2006

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In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

PLoS biology, 2013-11, Vol.11 (11), p.e1001712-e1001712

2013

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Discovery of High-Affinity Ligands of σ1 Receptor, ERG2, and Emopamil Binding Protein by Pharmacophore Modeling and Virtual Screening

Journal of medicinal chemistry, 2005-07, Vol.48 (15), p.4754-4764

2005

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Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening

Journal of computer-aided molecular design, 2007-08, Vol.21 (8), p.437-453

2007

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Small molecule antagonists of PTPmu identified by artificial intelligence-based computational screening block glioma cell migration and growth

PloS one, 2023-07, Vol.18 (7), p.e0288980-e0288980

2023

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A novel binding pocket in the D2 domain of protein tyrosine phosphatase mu (PTPmu) guides AI screen to identify small molecules that modulate tumour cell adhesion, growth and migration

Journal of cellular and molecular medicine, 2023-11, Vol.27 (22), p.3553-3564

2023

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Abstract 1350: New NCI experimental therapeutics program (NExT) small molecule libraries for academic investigator hts projects

Cancer research (Chicago, Ill.), 2016-07, Vol.76 (14_Supplement), p.1350-1350

2016

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Abstract 2271: Potential small-molecule inhibitors of the Tiam1 oncogene product

Cancer research (Chicago, Ill.), 2021-07, Vol.81 (13_Supplement), p.2271-2271

2021

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Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors

Combinatorial chemistry & high throughput screening, 2010-01, Vol.13 (1), p.54

2010

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Development and validation of an in silico P450 profiler based on pharmacophore models

Current drug discovery technologies, 2006-03, Vol.3 (1), p.1

2006

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Not Every Hit‐Identification Technique Works on 1‐Deoxy‐d‐Xylulose 5‐Phosphate Synthase (DXPS): Making the Most of a Virtual Screening Campaign

ChemMedChem, 2023-06, Vol.18 (11), p.e202200590-n/a

2023

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Synthesis and biological evaluation of the 1-arylpyrazole class of σ(1) receptor antagonists: identification of 4-{2-[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy]ethyl}morpholine (S1RA, E-52862)

Journal of medicinal chemistry, 2012-10, Vol.55 (19), p.8211-8224

2012

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Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms

Journal of chemical information and modeling, 2005-03, Vol.45 (2), p.422-430

2005

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Artificial Intelligence-Based Computational Screening and Functional Assays Identify Candidate Small Molecule Antagonists of PTPmu-Dependent Adhesion

Predicting new molecular targets for known drugs

Quantifying biogenic bias in screening libraries

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

Synthesis and Biological Evaluation of the 1‑Arylpyrazole Class of σ1 Receptor Antagonists: Identification of 4‑{2-[5-Methyl-1-(naphthalen-2-yl)‑1H‑pyrazol-3-yloxy]ethyl}morpholine (S1RA, E‑52862)

AtomNet-Aided OTUD7B Inhibitor Discovery and Validation

SPOP and OTUD7A Control EWS–FLI1 Protein Stability to Govern Ewing Sarcoma Growth

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening

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

Carbamoylation abrogates the antioxidant potential of hydrogen sulfide

Pharmacophore modeling and parallel screening for PPAR ligands

Synthesis, induced-fit docking investigations, and in vitro aldose reductase inhibitory activity of non-carboxylic acid containing 2,4-thiazolidinedione derivatives

Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

Discovery of High-Affinity Ligands of σ1 Receptor, ERG2, and Emopamil Binding Protein by Pharmacophore Modeling and Virtual Screening

Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening

Small molecule antagonists of PTPmu identified by artificial intelligence-based computational screening block glioma cell migration and growth

A novel binding pocket in the D2 domain of protein tyrosine phosphatase mu (PTPmu) guides AI screen to identify small molecules that modulate tumour cell adhesion, growth and migration

Abstract 1350: New NCI experimental therapeutics program (NExT) small molecule libraries for academic investigator hts projects

Abstract 2271: Potential small-molecule inhibitors of the Tiam1 oncogene product

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors

Development and validation of an in silico P450 profiler based on pharmacophore models

Not Every Hit‐Identification Technique Works on 1‐Deoxy‐d‐Xylulose 5‐Phosphate Synthase (DXPS): Making the Most of a Virtual Screening Campaign

Synthesis and biological evaluation of the 1-arylpyrazole class of σ(1) receptor antagonists: identification of 4-{2-[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy]ethyl}morpholine (S1RA, E-52862)

Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms

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