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QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem

Journal of chemical information and modeling, 2014-03, Vol.54 (3), p.705-712

2014

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Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding

Journal of molecular recognition, 2017-08, Vol.30 (8), p.n/a

2017

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Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

Journal of chemical information and modeling, 2016-11, Vol.56 (11), p.2149-2161

2016

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KDM3B inhibitors disrupt the oncogenic activity of PAX3-FOXO1 in fusion-positive rhabdomyosarcoma

Nature communications, 2024-02, Vol.15 (1), p.1703-19, Article 1703

2024

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Antiangiogenic Activity and in Silico Cereblon Binding Analysis of Novel Thalidomide Analogs

Molecules (Basel, Switzerland), 2020-12, Vol.25 (23), p.5683

2020

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Therapeutic Antibodies to Ganglioside GD2 Evolved from Highly Selective Germline Antibodies

Cell reports (Cambridge), 2017-08, Vol.20 (7), p.1681-1691

2017

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Isolation, Structural Elucidation, and Absolute Stereochemistry of Enigmazole A, a Cytotoxic Phosphomacrolide from the Papua New Guinea Marine Sponge Cinachyrella enigmatica

Journal of the American Chemical Society, 2010-08, Vol.132 (30), p.10278-10285

2010

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Molecular Modeling, Total Synthesis, and Biological Evaluations of C9-Deoxy Bryostatin 1

Angewandte Chemie (International ed.), 2010-06, Vol.49 (27), p.4580-4584

2010

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Directed Discovery of Agents Targeting the Met Tyrosine Kinase Domain by Virtual Screening

Journal of medicinal chemistry, 2009-02, Vol.52 (4), p.943-951

2009

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Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software

Future medicinal chemistry, 2012-10, Vol.4 (15), p.1907-1932

2012

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Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation

Journal of organic chemistry, 2015-10, Vol.80 (20), p.9900-9909

2015

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Enigmazole Phosphomacrolides from the Marine Sponge Cinachyrella enigmatica

Journal of organic chemistry, 2023-08, Vol.88 (15), p.10996-11002

2023

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Tricyclic guanidine alkaloids from the marine sponge Acanthella cavernosa that stabilize the tumor suppressor PDCD4

Marine drugs, 2014-08, Vol.12 (8), p.4593-4601

2014

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Combining docking with pharmacophore filtering for improved virtual screening

Journal of cheminformatics, 2009-05, Vol.1 (1), p.6-6, Article 6

2009

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Synthesis, biological, and biophysical studies of DAG-indololactones designed as selective activators of RasGRP

Bioorganic & medicinal chemistry, 2014-06, Vol.22 (12), p.3123-3140

2014

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Molecular Basis for Failure of “Atypical” C1 Domain of Vav1 to Bind Diacylglycerol/Phorbol Ester

The Journal of biological chemistry, 2012-04, Vol.287 (16), p.13137-13158

2012

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A New Approach to Radial Basis Function Approximation and Its Application to QSAR

Journal of chemical information and modeling, 2014-03, Vol.54 (3), p.713-719

2014

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Effects on Ligand Interaction and Membrane Translocation of the Positively Charged Arginine Residues Situated along the C1 Domain Binding Cleft in the Atypical Protein Kinase C Isoforms

The Journal of biological chemistry, 2006-11, Vol.281 (44), p.33773-33788

2006

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Discovery of a Novel Nonphosphorylated Pentapeptide Motif Displaying High Affinity for Grb2-SH2 Domain by the Utilization of 3‘-Substituted Tyrosine Derivatives

Journal of medicinal chemistry, 2006-03, Vol.49 (5), p.1585-1596

2006

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Selective Recognition of Carbohydrate Antigens by Germline Antibodies Isolated from AID Knockout Mice

Journal of the American Chemical Society, 2022-03, Vol.144 (11), p.4925-4941

2022

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SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules

Scientific data, 2020-11, Vol.7 (1), p.384, Article 384

2020

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Synthesis of seco-B-Ring Bryostatin Analogue WN‑1 via C–C Bond-Forming Hydrogenation: Critical Contribution of the B‑Ring in Determining Bryostatin-like and Phorbol 12-Myristate 13-Acetate-like Properties

Journal of the American Chemical Society, 2014-09, Vol.136 (38), p.13209-13216

2014

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α‑Arylidene Diacylglycerol-Lactones (DAG-Lactones) as Selective Ras Guanine-Releasing Protein 3 (RasGRP3) Ligands

Journal of medicinal chemistry, 2018-07, Vol.61 (14), p.6261-6276

2018

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Macrophilone A: Structure Elucidation, Total Synthesis, and Functional Evaluation of a Biologically Active Iminoquinone from the Marine Hydroid Macrorhynchia philippina

Organic letters, 2017-04, Vol.19 (7), p.1726-1729

2017

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Synthesis of a des-B-Ring Bryostatin Analogue Leads to an Unexpected Ring Expansion of the Bryolactone Core

Journal of the American Chemical Society, 2014-09, Vol.136 (38), p.13202-13208

2014

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QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem

Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

KDM3B inhibitors disrupt the oncogenic activity of PAX3-FOXO1 in fusion-positive rhabdomyosarcoma

Antiangiogenic Activity and in Silico Cereblon Binding Analysis of Novel Thalidomide Analogs

Therapeutic Antibodies to Ganglioside GD2 Evolved from Highly Selective Germline Antibodies

Isolation, Structural Elucidation, and Absolute Stereochemistry of Enigmazole A, a Cytotoxic Phosphomacrolide from the Papua New Guinea Marine Sponge Cinachyrella enigmatica

Molecular Modeling, Total Synthesis, and Biological Evaluations of C9-Deoxy Bryostatin 1

Directed Discovery of Agents Targeting the Met Tyrosine Kinase Domain by Virtual Screening

Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software

Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation

Enigmazole Phosphomacrolides from the Marine Sponge Cinachyrella enigmatica

Tricyclic guanidine alkaloids from the marine sponge Acanthella cavernosa that stabilize the tumor suppressor PDCD4

Combining docking with pharmacophore filtering for improved virtual screening

Synthesis, biological, and biophysical studies of DAG-indololactones designed as selective activators of RasGRP

Molecular Basis for Failure of “Atypical” C1 Domain of Vav1 to Bind Diacylglycerol/Phorbol Ester

A New Approach to Radial Basis Function Approximation and Its Application to QSAR

Effects on Ligand Interaction and Membrane Translocation of the Positively Charged Arginine Residues Situated along the C1 Domain Binding Cleft in the Atypical Protein Kinase C Isoforms

Discovery of a Novel Nonphosphorylated Pentapeptide Motif Displaying High Affinity for Grb2-SH2 Domain by the Utilization of 3‘-Substituted Tyrosine Derivatives

Selective Recognition of Carbohydrate Antigens by Germline Antibodies Isolated from AID Knockout Mice

SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules

Synthesis of seco-B-Ring Bryostatin Analogue WN‑1 via C–C Bond-Forming Hydrogenation: Critical Contribution of the B‑Ring in Determining Bryostatin-like and Phorbol 12-Myristate 13-Acetate-like Properties

α‑Arylidene Diacylglycerol-Lactones (DAG-Lactones) as Selective Ras Guanine-Releasing Protein 3 (RasGRP3) Ligands

Macrophilone A: Structure Elucidation, Total Synthesis, and Functional Evaluation of a Biologically Active Iminoquinone from the Marine Hydroid Macrorhynchia philippina

Synthesis of a des-B-Ring Bryostatin Analogue Leads to an Unexpected Ring Expansion of the Bryolactone Core

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