R. DesJarlais

发表

Docking flexible ligands to macromolecular receptors by molecular shape.

I. Kuntz, R. Sheridan, R. DesJarlais, 1986, Journal of medicinal chemistry.

Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease.

I. Kuntz, R. DesJarlais, G. Seibel, 1990, Proceedings of the National Academy of Sciences of the United States of America.

Docking: successes and challenges.

E. Jaeger, R. DesJarlais, A. Gibbs, 2005, Current pharmaceutical design.

A symmetric inhibitor binds HIV-1 protease asymmetrically.

A M Hassell, R. DesJarlais, J. Boehm, 1993, Biochemistry.

Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere.

R. DesJarlais, K. Murthy, E. Winborne, 1994, Journal of medicinal chemistry.

Comparison of automated docking programs as virtual screening tools.

E. Jaeger, R. DesJarlais, A. Gibbs, 2005, Journal of Medicinal Chemistry.

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

I. Kuntz, R. Sheridan, R. DesJarlais, 1988, Journal of medicinal chemistry.

Crystal structure of a soluble form of human monoglyceride lipase in complex with an inhibitor at 1.35 Å resolution

J. Clemente, R. DesJarlais, Robyn Miller, 2011, Protein science : a publication of the Protein Society.

Using computational techniques in fragment-based drug discovery.

R. DesJarlais, 2011, Methods in enzymology.

Enhancement of kinase selectivity in a potent class of arylamide FMS inhibitors.

B. Tomczuk, R. DesJarlais, S. Meegalla, 2013, Bioorganic & medicinal chemistry letters.

Inhibitor Design from Known Structures

I. Kuntz, B. Shoichet, R. DesJarlais, 1990 .

A check on rational drug design: crystal structure of a complex of human immunodeficiency virus type 1 protease with a novel gamma-turn mimetic inhibitor.

R. DesJarlais, E. Winborne, B. Zhao, 1995, Journal of medicinal chemistry.

Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.

R. DesJarlais, Y. Ru, M. Head, 1998, Journal of medicinal chemistry.

Determination of the Amino Acid Residue Involved in [3H]β-Funaltrexamine Covalent Binding in the Cloned Rat μ Opioid Receptor*

R. DesJarlais, Jinling Yin, Chongguang Chen, 1996, The Journal of Biological Chemistry.

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

Regina Barzilay, Ola Engkvist, Tommi Jaakkola, 2020, Journal of medicinal chemistry.

Non-peptidic αvβ3 antagonists containing indol-1-yl propionic acids

B. Tomczuk, R. DesJarlais, J. Marugan, 2005 .

Design and synthesis of 4,5-disubstituted-thiophene-2-amidines as potent urokinase inhibitors.

R. DesJarlais, J. Spurlino, C. Illig, 2002, Bioorganic & medicinal chemistry letters.

Reducing ion channel activity in a series of 4-heterocyclic arylamide FMS inhibitors.

B. Tomczuk, R. DesJarlais, S. Meegalla, 2010, Bioorganic & medicinal chemistry letters.

Design and synthesis of a pyrido[2,3-d]pyrimidin-5-one class of anti-inflammatory FMS inhibitors.

R. DesJarlais, Hui-Sheng Huang, M. Player, 2008, Bioorganic & medicinal chemistry letters.

Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.

Christopher F Stratton, R. DesJarlais, J. Spurlino, 2022, Journal of medicinal chemistry.

5-Aminomethyl-1H-benzimidazoles as orally active inhibitors of inducible T-cell kinase (Itk).

R. DesJarlais, J. Woska, C. Cywin, 2008, Bioorganic & medicinal chemistry letters.

Discovery, SAR and X-ray structure of 1H-benzimidazole-5-carboxylic acid cyclohexyl-methyl-amides as inhibitors of inducible T-cell kinase (Itk).

B. Tomczuk, R. DesJarlais, D. Ryan, 2008, Bioorganic & medicinal chemistry letters.

Determination of the amino acid residue involved in [3H]beta-funaltrexamine covalent binding in the cloned rat mu-opioid receptor.

R. DesJarlais, C. Chen, L. Liu-Chen, 1996, The Journal of biological chemistry.

Pyrido[2,3-d]pyrimidin-5-ones: a novel class of antiinflammatory macrophage colony-stimulating factor-1 receptor inhibitors.

R. DesJarlais, Hui-Sheng Huang, M. Player, 2009, Journal of medicinal chemistry.

Design, synthesis and structure activity relationships of indazole and indole derivatives as potent glucagon receptor antagonists.

R. DesJarlais, Tianbao Lu, B. Shook, 2019, Bioorganic & medicinal chemistry letters.

Discovery of potent and orally bioavailable indazole-based glucagon receptor antagonists for the treatment of type 2 diabetes.

R. DesJarlais, B. Shook, F. Du, 2019, Bioorganic & medicinal chemistry letters.

Structure and Design of Potent and Selective Cathepsin K Inhibitors

S. Carr, R. DesJarlais, Baoguang Zhao, 1997 .

Design and synthesis of diaminopyrrolidinone inhibitors of human osteoclast cathepsin K.

R. DesJarlais, D. Veber, K. Duffy, 1999, Bioorganic & medicinal chemistry letters.

Structure-based design of non-peptide, carbohydrazide-based cathepsin K inhibitors.

R. DesJarlais, D. Veber, D. Tew, 1999, Bioorganic & medicinal chemistry.

Discovery and SAR of novel Naphthyridines as potent inhibitors of spleen tyrosine kinase (SYK).

Renee L DesJarlais, Mark R Player, R. DesJarlais, 2003, Bioorganic & medicinal chemistry letters.

Tandem Suzuki Coupling/Intramolecular Oxetane Ring Opening to Form Polycyclic Ring Systems.

R. DesJarlais, S. Kuduk, E. Lawson, 2020, Organic letters.

Inhibition of human immunodeficiency virus-1 protease by a C2-symmetric phosphinate. Synthesis and crystallographic analysis.

R. DesJarlais, K. Murthy, E. Winborne, 1993, Biochemistry.

Synthesis of thiophene-2-carboxamidines containing 2-aminothiazoles and their biological evaluation as urokinase inhibitors.

R. DesJarlais, J. Spurlino, C. Illig, 2001, Bioorganic & medicinal chemistry letters.

Structure-based design, synthesis and SAR of a novel series of thiopheneamidine urokinase plasminogen activator inhibitors.

R. DesJarlais, J. Spurlino, C. Illig, 2001, Bioorganic & medicinal chemistry letters.

Synthesis and evaluation of novel 3,4,6-substituted 2-quinolones as FMS kinase inhibitors.

B. Tomczuk, R. DesJarlais, S. Meegalla, 2008, Bioorganic & medicinal chemistry letters.

Discovery of novel FMS kinase inhibitors as anti-inflammatory agents.

B. Tomczuk, R. DesJarlais, S. Meegalla, 2008, Bioorganic & medicinal chemistry letters.

Cyclic nucleotide phosphodiesterase type 4 inhibitors: evaluation of pyrazolo[1,5-a]-1,3,5-triazine ring system as an adenine bioisostere.

R. DesJarlais, J. Bourguignon, J. Reimund, 2003, European journal of medicinal chemistry.

Role of Histone-Modifying Enzymes and Their Complexes in Regulation of Chromatin Biology.

R. DesJarlais, P. Tummino, Renee DesJarlais, 2016, Biochemistry.

A novel series of potent and selective small molecule inhibitors of the complement component C1s.

R. DesJarlais, J. Spurlino, C. Illig, 2004, Bioorganic & medicinal chemistry letters.

Novel Reagent Space: Identifying Unorderable but Readily Synthesizable Building Blocks.

R. DesJarlais, D. M. Chung, T. Mirzadegan, 2021, ACS medicinal chemistry letters.

Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors.

B. Tomczuk, R. DesJarlais, J. Spurlino, 2006, Bioorganic & medicinal chemistry letters.

Effect of construct design on MAPKAP kinase-2 activity, thermodynamic stability and ligand-binding affinity.

R. DesJarlais, B. Grasberger, C. Schubert, 2006, Archives of biochemistry and biophysics.

ASP147 in the third transmembrane helix of the rat mu opioid receptor forms ion-pairing with morphine and naltrexone.

R. DesJarlais, J. Li, C. Chen, 1999, Life sciences.

A paradigm for drug discovery using a conformation from the crystal structure of a presentation scaffold

R. DesJarlais, Baoguang Zhao, S. Abdel-Meguid, 1995, Nature Structural Biology.

Use of X-Ray Co-Crystal Structures and Molecular Modeling to Design Potent and Selective Non-Peptide Inhibitors of Cathepsin K

Renee L. DesJarlais, Cheryl A. Janson, R. DesJarlais, 1998 .

Design of potent and selective human cathepsin K inhibitors that span the active site.

J G Gleason, S. Carr, R. DesJarlais, 1997, Proceedings of the National Academy of Sciences of the United States of America.

Hit-to-Lead Optimization and Discovery of a Potent, and Orally Bioavailable G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor.

R. DesJarlais, J. Spurlino, Zhijie Liu, 2020, Bioorganic & medicinal chemistry letters.

Breaking the Glass Ceiling in Simulation and Modeling: Women in Pharmaceutical Discovery.

R. DesJarlais, A. Shih, K. Damm-Ganamet, 2020, Journal of medicinal chemistry.

A shape- and chemistry-based docking method and its use in the design of HIV-1 protease inhibitors

J. Scott Dixon, Renee L. DesJarlais, R. DesJarlais, 1994, J. Comput. Aided Mol. Des..

Molecular mechanism and structural basis of small-molecule modulation of the gating of acid-sensing ion channel 1

R. DesJarlais, D. Lin, Robyn Miller, 2021, Communications Biology.

Computerized selection of potential DNA binding compounds.

G L Seibel, I D Kuntz, P A Kollman, 1990, Anti-cancer drug design.

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery

Herman van Vlijmen, Richard Lewis, Deborah A. Loughney, 2016, Journal of Computer-Aided Molecular Design.

Development and implementation of an enterprise-wide predictive model for early absorption, distribution, metabolism and excretion properties.

R. DesJarlais, H. Ceulemans, V. Chupakhin, 2021, Future medicinal chemistry.

Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsites.

R. DesJarlais, D. Veber, S. Abdel-Meguid, 1999, Journal of medicinal chemistry.

Structure-based design of cathepsin K inhibitors containing a benzyloxy-substituted benzoyl peptidomimetic.

R. DesJarlais, D. Veber, S. Abdel-Meguid, 1998, Journal of medicinal chemistry.

Identification of novel short chain 4-substituted indoles as potent αvβ3 antagonist using structure-based drug design

B. Tomczuk, R. DesJarlais, J. Marugan, 2007 .

6-Benzhydryl-4-amino-quinolin-2-ones as Potent Cannabinoid Type 1 (CB1) Receptor Inverse Agonists and Chemical Modifications for Peripheral Selectivity.

R. DesJarlais, Shuyuan Zhao, M. Macielag, 2018, Journal of medicinal chemistry.

Optimization of a potent class of arylamide colony-stimulating factor-1 receptor inhibitors leading to anti-inflammatory clinical candidate 4-cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141).

B. Tomczuk, R. DesJarlais, S. Meegalla, 2011, Journal of medicinal chemistry.

Structure-based optimization of a potent class of arylamide FMS inhibitors.

Jinsheng Chen, Mark R Player, B. Tomczuk, 2008, Bioorganic & medicinal chemistry letters.

Biphenylsulfonyl-thiophene-carboxamidine inhibitors of the complement component C1s.

B. Tomczuk, R. DesJarlais, Hui-Sheng Huang, 2008, Bioorganic & medicinal chemistry letters.

Pyrrolooctahydroisoquinolines as potent and selective ° opioid receptor ligands: SAR analysis and docking studies

R. DesJarlais, G. Dondio, P. Petrillo, 1997 .

Processing of small molecule databases for automated docking.

Maxwell D Cummings, Alan C Gibbs, Renee L DesJarlais, 2007, Medicinal chemistry (Shariqah (United Arab Emirates)).

A novel series of arylsulfonylthiophene-2-carboxamidine inhibitors of the complement component C1s.

B. Tomczuk, R. DesJarlais, Hui-Sheng Huang, 2006, Bioorganic & medicinal chemistry letters.

Pyrrolooctahydroisoquinolines as Potent and Selective δ Opioid Receptor Ligands: SAR Analysis and Docking Studies.

R. DesJarlais, G. Dondio, P. Petrillo, 1998 .

5-Aminomethyl-1H-benzimidazoles as orally active inhibitors of inducible T-cell kinase (Itk).

R. DesJarlais, J. Woska, C. Cywin, 2008, Bioorganic & medicinal chemistry letters.

Discovery of novel FMS kinase inhibitors as anti-inflammatory agents.

B. Tomczuk, R. DesJarlais, S. Meegalla, 2008, Bioorganic & medicinal chemistry letters.

Strong inhibition of fibrinogen binding to platelet receptor αIIbβ3 by RGD sequences installed into a presentation scaffold

R. DesJarlais, M. Hurle, R. Wetzel, 1993 .

An orally bioavailable HIV-1 protease inhibitor containing an imidazole-derived peptide bond replacement: crystallographic and pharmacokinetic analysis.

R. DesJarlais, Baoguang Zhao, K. Murthy, 1994, Biochemistry.

Computational chemistry at Janssen

Herman van Vlijmen, Tara Mirzadegan, Renee L. DesJarlais, 2017, Journal of Computer-Aided Molecular Design.