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An Allosteric Inhibitory Site Conserved in the Ectodomain of P2X Receptor Channels

Frontiers in cellular neuroscience, 2019-04, Vol.13, p.121-121

2019

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Synthesis of Diversely Functionalized Indolizidinones and Related Bicyclic Lactams Using Intramolecular Grubbs Olefin Metathesis and Dieckmann Condensation

Journal of organic chemistry, 2003-09, Vol.68 (19), p.7219-7233

2003

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An allosteric mechanism for potent inhibition of human ATP-citrate lyase

Nature (London), 2019-04, Vol.568 (7753), p.566-570

2019

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Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods

Accounts of chemical research, 2016-09, Vol.49 (9), p.1646-1657

2016

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Modeling Reality for Optimal Docking of Small Molecules to Biological Targets

Current computer-aided drug design, 2009-12, Vol.5 (4), p.241-263

2009

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A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu

Journal of chemical information and modeling, 2023-06, Vol.63 (12), p.3786-3798

2023

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Peptide coupling of unprotected amino acids through in situ p-nitrophenyl ester formation

Tetrahedron letters, 2002-10, Vol.43 (43), p.7717-7719

2002

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Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors

Journal of chemical information and modeling, 2014-01, Vol.54 (1), p.254-265

2014

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A Method for Induced-Fit Docking, Scoring, and Ranking of Flexible Ligands. Application to Peptidic and Pseudopeptidic β-secretase (BACE 1) Inhibitors

Journal of medicinal chemistry, 2006-10, Vol.49 (20), p.5885-5894

2006

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Synthetic Approaches to Polyhydroxy Indolizidines and Related Azabicyclic Scaffolds

Heterocycles, 2006-12, Vol.70 (1), p.461

2006

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A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, K p,uu

Journal of chemical information and modeling, 2023-06, Vol.63 (12), p.3786-3798

2023

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Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy

Journal of chemical information and modeling, 2014-11, Vol.54 (11), p.3198-3210

2014

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Design and synthesis of close analogs of LCRF-0004, a potent and selective RON receptor tyrosine kinase inhibitor

Bioorganic & medicinal chemistry letters, 2015-06, Vol.25 (12), p.2527-2531

2015

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Design, synthesis and RON receptor tyrosine kinase inhibitory activity of new head groups analogs of LCRF-0004

Bioorganic & medicinal chemistry letters, 2015-09, Vol.25 (18), p.3810-3815

2015

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Design and synthesis of constrained analogs of LCRF-0004 as potent RON tyrosine kinase inhibitors

Bioorganic & medicinal chemistry letters, 2015-09, Vol.25 (17), p.3706-3710

2015

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Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s

Journal of chemical information and modeling, 2012-09, Vol.52 (9), p.2471-2483

2012

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Cryo-EM structure of human ATP-citrate lyase in complex with a potent inhibitor

Acta crystallographica. Section A, Foundations and advances, 2019-07, Vol.75 (a1), p.a371-a371

2019

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Methods for docking small molecules to macromolecules: a user's perspective. 1. The theory

Current pharmaceutical design, 2014-01, Vol.20 (20), p.3338-3359

2014

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Synthesis of functionally diverse bicyclic sulfonamides as constrained proline analogues and application to the design of potential thrombin inhibitors

Tetrahedron, 2003-08, Vol.59 (35), p.7047-7056

2003

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Virtual Screening and Computational Optimization for the Discovery of Covalent Prolyl Oligopeptidase Inhibitors with Activity in Human Cells

Journal of medicinal chemistry, 2012-07, Vol.55 (14), p.6306-6315

2012

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Methods for docking small molecules to macromolecules: a user's perspective. 2. Applications

Current pharmaceutical design, 2014-01, Vol.20 (20), p.3360-3372

2014

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Discovery of bicyclic pyrazoles as class III histone deacetylase SIRT1 and SIRT2 inhibitors

Bioorganic & medicinal chemistry letters, 2015-06, Vol.25 (12), p.2514-2518

2015

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Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with Forecaster, a Novel Platform for Drug Discovery

Journal of chemical information and modeling, 2012-01, Vol.52 (1), p.210-224

2012

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Abstract 2570: Discovery of potent, selective, and orally available WEE1 inhibitors that demonstrate increased DNA damage and mitosis in tumor cells leading to tumor regression in vivo

Cancer research (Chicago, Ill.), 2022-06, Vol.82 (12_Supplement), p.2570-2570

2022

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An Allosteric Inhibitory Site Conserved in the Ectodomain of P2X Receptor Channels

Synthesis of Diversely Functionalized Indolizidinones and Related Bicyclic Lactams Using Intramolecular Grubbs Olefin Metathesis and Dieckmann Condensation

An allosteric mechanism for potent inhibition of human ATP-citrate lyase

Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods

Modeling Reality for Optimal Docking of Small Molecules to Biological Targets

A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu

Peptide coupling of unprotected amino acids through in situ p-nitrophenyl ester formation

Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors

A Method for Induced-Fit Docking, Scoring, and Ranking of Flexible Ligands. Application to Peptidic and Pseudopeptidic β-secretase (BACE 1) Inhibitors

Synthetic Approaches to Polyhydroxy Indolizidines and Related Azabicyclic Scaffolds

A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, K p,uu

Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy

Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors

Design and synthesis of close analogs of LCRF-0004, a potent and selective RON receptor tyrosine kinase inhibitor

Design, synthesis and RON receptor tyrosine kinase inhibitory activity of new head groups analogs of LCRF-0004

Design and synthesis of constrained analogs of LCRF-0004 as potent RON tyrosine kinase inhibitors

Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s

Cryo-EM structure of human ATP-citrate lyase in complex with a potent inhibitor

Methods for docking small molecules to macromolecules: a user's perspective. 1. The theory

Synthesis of functionally diverse bicyclic sulfonamides as constrained proline analogues and application to the design of potential thrombin inhibitors

Virtual Screening and Computational Optimization for the Discovery of Covalent Prolyl Oligopeptidase Inhibitors with Activity in Human Cells

Methods for docking small molecules to macromolecules: a user's perspective. 2. Applications

Discovery of bicyclic pyrazoles as class III histone deacetylase SIRT1 and SIRT2 inhibitors

Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with Forecaster, a Novel Platform for Drug Discovery

Abstract 2570: Discovery of potent, selective, and orally available WEE1 inhibitors that demonstrate increased DNA damage and mitosis in tumor cells leading to tumor regression in vivo

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