E. Sherer

发表

Post-Synthetic Modification of Oligonucleotides via Orthogonal Amidation and Copper Catalyzed Cycloaddition Reactions.

V. Jadhav, D. Tellers, D. Zewge, 2018, Bioconjugate chemistry.

Ruthenium-Catalyzed Dynamic Kinetic Resolution Asymmetric Transfer Hydrogenation of β-Chromanones by an Elimination-Induced Racemization Mechanism

Rebecca T. Ruck, E. Sherer, Eric Ashley, 2017 .

Systematic approach to conformational sampling for assigning absolute configuration using vibrational circular dichroism.

James F Cuff, X. Gong, C. Welch, 2014, Journal of medicinal chemistry.

Molecular Dynamics Studies of DNA A-Tract Structure and Flexibility

Robert Soliva, Modesto Orozco, Sarah A. Harris, 1999 .

Quantum Chemical Characterization of Methane Metathesis in L2MCH3 (L = H, Cl, Cp, Cp*; M = Sc, Y, Lu)

C. Cramer, E. Sherer, 2003 .

PAPER www.rsc.org/pccp | Physical Chemistry Chemical Physics Electrochemical impedance spectroscopy of mixed conductors under a chemical potential gradient: a case study of Pt|SDC|BSCF

C. Cramer, P. Hobza, E. Sherer, 2007 .

Computational prediction of chemical reactions: current status and outlook.

Ola Engkvist, Per-Ola Norrby, Edward C Sherer, 2018, Drug discovery today.

roup free selective 3 0-functionalization of nucleosides †

Rebecca T. Ruck, J. Dunn, M. Reibarkh, 2017 .

The protecting-group free selective 3′-functionalization of nucleosides† †Electronic supplementary information (ESI) available. CCDC 1525736–1525737. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc05081f Click here for additional data file. Click here for ad

Rebecca T. Ruck, M. Reibarkh, E. Sherer, 2017, Chemical science.

Highly Diastereoselective Synthesis of a HCV NS5B Nucleoside Polymerase Inhibitor.

L. Tan, E. Sherer, Hongming Li, 2018, The Journal of organic chemistry.

Asymmetric Formal Synthesis of the Long-Acting DPP-4 Inhibitor Omarigliptin.

L. Tan, E. Sherer, Yonggang Chen, 2017, The Journal of organic chemistry.

Optical Chirality Sensing with a Stereodynamic Aluminum Biphenolate Probe.

Leo A. Joyce, C. Welch, E. Sherer, 2018, The Journal of organic chemistry.

Homodecoupled 1,1- and 1,n-ADEQUATE: Pivotal NMR Experiments for the Structure Revision of Cryptospirolepine.

Leo A. Joyce, E. Sherer, W. Bermel, 2015, Angewandte Chemie.

Development of a novel tricyclic class of potent and selective FIXa inhibitors.

J. Metzger, R. Berger, Hong Li, 2015, Bioorganic & medicinal chemistry letters.

Sustainable Practices in Medicinal Chemistry Part 2: Green by Design.

I. Aliagas, E. Sherer, P. Richardson, 2017, Journal of medicinal chemistry.

Modeling and predicting chiral stationary phase enantioselectivity: An efficient random forest classifier using an optimally balanced training dataset and an aggregation strategy.

Edward C Sherer, Christian Roussel, Patrick Piras, 2018, Journal of separation science.

Mining Chromatographic Enantioseparation Data Using Matched Molecular Pair Analysis

R. Sheridan, C. Welch, E. Sherer, 2016, Molecules.

Comparison of experimental and theoretical structures of a transition state analogue used for the induction of anti-cocaine catalytic antibodies

G. Shields, D. Landry, E. Sherer, 1997 .

A Semiempirical Transition State Structure for the First Step in the Alkaline Hydrolysis of Cocaine. Comparison between the Transition State Structure, the Phosphonate Monoester Transition State Analog, and a Newly Designed Thiophosphonate Transition State Analog

G. Shields, D. Landry, E. Sherer, 1996 .

Absolute configuration assignment of (+)-fluralaner using vibrational circular dichroism.

Leo A. Joyce, E. Sherer, J. Culberson, 2017, Chirality.

Mechanistic Study of the Gas-Phase In-Source Hofmann Elimination of Doubly Quaternized Cinchona-Alkaloid Based Phase-Transfer Catalysts by (+)-Electrospray Ionization/Tandem Mass Spectrometry

Katrina W. Lexa, E. Sherer, Li-Kang Zhang, 2017, Journal of The American Society for Mass Spectrometry.

Analysis of Benzenoid Substitution Patterns in Small Molecule Active Pharmaceutical Ingredients.

E. Sherer, Louis-Charles Campeau, David R. Stuart, 2019, Journal of medicinal chemistry.

Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions.

Leo A. Joyce, Agustina Rodriguez-Granillo, E. Sherer, 2020, Journal of pharmaceutical and biomedical analysis.

Denigrins and Dactylpyrroles, Arylpyrrole Alkaloids from a Dactylia sp. Marine Sponge.

J. Khan, K. Gustafson, B. Gryder, 2020, Journal of natural products.

Design of an in vitro biocatalytic cascade for the manufacture of islatravir

Shane T. Grosser, Deeptak Verma, Edward C. Sherer, 2019, Science.

Driving Aspirational Process Mass Intensity Using SMART-PMI and Innovative Chemistry

A. Bagchi, Zhengwei Peng, K. Maloney, 2021 .

Further Quantum Mechanical Evidence that Difluorotoluene Does Not Hydrogen Bond

G. Shields, E. Sherer, Sam J. Bono, 2001 .

The merger of decatungstate and copper catalysis to enable aliphatic C(sp3)–H trifluoromethylation

Danielle M. Schultz, E. Sherer, D. MacMillan, 2020, Nature Chemistry.

1,3,8-Triazaspiro[4.5]decane-2,4-diones as efficacious pan-inhibitors of hypoxia-inducible factor prolyl hydroxylase 1-3 (HIF PHD1-3) for the treatment of anemia.

J. Demartino, E. Sherer, P. Váchal, 2012, Journal of medicinal chemistry.

Model for the Enantioselectivity of Asymmetric Intramolecular Alkylations by Bis-Quaternized Cinchona Alkaloid-Derived Catalysts.

K. Houk, E. Sherer, A. Brunskill, 2017, The Journal of organic chemistry.

Selective Formation of Functionalized α-Quaternary Malononitriles toward 5,5-Disubstituted Pyrrolopyrimidinones.

E. Sherer, S. T. Waddell, R. Orr, 2017, Organic letters.

Diamine Derivatives as Novel Small-Molecule, Potent, and Subtype-Selective Somatostatin SST3 Receptor Agonists.

Yun-ping Zhou, E. Sherer, A. Howard, 2014, ACS medicinal chemistry letters.

Discovery and development of benzo-[1,2,4]-triazolo-[1,4]-oxazepine GPR142 agonists for the treatment of diabetes.

F. Ujjainwalla, E. Sherer, R. Nargund, 2016, Bioorganic & medicinal chemistry letters.

Discovery of substituted (4-phenyl-1H-imidazol-2-yl)methanamine as potent somatostatin receptor 3 agonists.

Yun-ping Zhou, E. Sherer, A. Howard, 2015, Bioorganic & medicinal chemistry letters.

Macrolide resistance from the ribosome perspective.

F. Franceschi, E. Sherer, J. Sutcliffe, 2004, Current drug targets. Infectious disorders.

Electronic structure and bonding in hexacoordinate silyl-palladium complexes.

C. Cramer, B. L. Kormos, C. Kinsinger, 2002, Angewandte Chemie.

Highly enantioselective synthesis of anti aryl β-hydroxy α-amino esters via DKR transfer hydrogenation

James F Cuff, E. Sherer, Feng Xu, 2011 .

Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen

Xiao Wang, Qi Gao, Ajay N. Jain, 2019, Journal of Computer-Aided Molecular Design.

The PMI Predictor - a Web App Enabling Green-by-Design Chemical Synthesis

David K. Leahy, Martin D. Eastgate, J. Gage, 2019 .

Discovery of N-[Bis(4-methoxyphenyl)methyl]-4-hydroxy-2-(pyridazin-3-yl)pyrimidine-5-carboxamide (MK-8617), an Orally Active Pan-Inhibitor of Hypoxia-Inducible Factor Prolyl Hydroxylase 1-3 (HIF PHD1-3) for the Treatment of Anemia.

Jeffrey T. Kuethe, J. Demartino, E. Sherer, 2016, Journal of medicinal chemistry.

The PMI Predictor app to enable green-by-design chemical synthesis

Jun Li, Stefan G. Koenig, David K. Leahy, 2019, Nature Sustainability.

Absolute configuration of remisporines A & B.

J. Cheeseman, R. Williamson, E. Sherer, 2015, Organic & biomolecular chemistry.

Optimization of Novel Aza-benzimidazolone mGluR2 PAMs with Respect to LLE and PK Properties and Mitigation of CYP TDI.

Leo A. Joyce, Sarah L. Huszar, J. Uslaner, 2016, ACS medicinal chemistry letters.

Toward structure-based predictive tools for the selection of chiral stationary phases for the chromatographic separation of enantiomers.

Edward C Sherer, Christian Roussel, Patrick Piras, 2016, Journal of chromatography. A.

Imine-based chiroptical sensing for analysis of chiral amines: from method design to synthetic application

Christopher J. Welch, Edward C. Sherer, Leo A. Joyce, 2014 .

Direct regioisomer analysis of crude reaction mixtures via molecular rotational resonance (MRR) spectroscopy† †Electronic supplementary information (ESI) available: MRR spectra, calculations, comparison between experimental and theoretical, separation methods. See DOI: 10.1039/d0sc01853h

Danielle M. Schultz, Leo A. Joyce, E. Sherer, 2020, Chemical science.

Structural studies on bioactive compounds. Part 29: palladium catalysed arylations and alkynylations of sterically hindered immunomodulatory 2-amino-5-halo-4,6-(disubstituted)pyrimidines.

C. Laughton, M. Stevens, E. Sherer, 2000, Bioorganic & medicinal chemistry.

Definitive Metabolite Identification Coupled with Automated Ligand Identification System (ALIS) Technology: A Novel Approach to Uncover Structure-Activity Relationships and Guide Drug Design in a Factor IXa Inhibitor Program.

Y. Liu, S. Hill, E. Sherer, 2016, Journal of medicinal chemistry.

DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo.

C. Cramer, P. Hobza, E. Sherer, 2007, Chemistry.

Identification and characterization of a residual host cell protein hexosaminidase B associated with N‐glycan degradation during the stability study of a therapeutic recombinant monoclonal antibody product

S. Letarte, E. Sherer, Y. An, 2020, bioRxiv.

Antibiotics Targeting the Ribosome: Structure-Based Design and the Nobel Prize

E. Sherer, 2010 .

A computationally efficient procedure for modeling the first step in the alkaline hydrolysis of esters

G. Shields, E. Sherer, G. M. Turner, 1995 .

Investigation of the Potential Energy Surface for the First Step in the Alkaline Hydrolysis of Methyl Acetate

G. Shields, E. Sherer, G. M. Turner, 1995 .

Applications of Quantum Chemistry in Pharmaceutical Process Development: Current State and Opportunities

Jason Mustakis, Per-Ola Norrby, Edward C. Sherer, 2020 .

Systematic chemical modifications of single stranded siRNAs significantly improved CTNNB1 mRNA silencing.

Vicki J South, L. Sepp-Lorenzino, D. Zewge, 2016, Bioorganic & medicinal chemistry letters.

Discovery and Optimization of a Novel Triazole Series of GPR142 Agonists for the Treatment of Type 2 Diabetes.

F. Ujjainwalla, E. Sherer, A. Howard, 2016, ACS medicinal chemistry letters.

A Deep Dive into Machine Learning Models for Protein Engineering.

Nicholas Marshall, Junshui Ma, Vladimir Svetnik, 2020, Journal of chemical information and modeling.

Unequivocal structure confirmation of a breitfussin analog by anisotropic NMR measurements†

R. Williamson, M. Reibarkh, E. Sherer, 2020, Chemical science.

Fast approximate methods for calculating nucleic acid base pair interaction energies

Darrin M. York, Christopher J. Cramer, Edward C. Sherer, 2003, J. Comput. Chem..

Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes.

P. Winget, C. Cramer, B. L. Kormos, 2001, Organic letters.

Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1.

Frank C. Pickard, G. Shields, E. Sherer, 2008, Journal of Physical Chemistry B.

SAR exploration at the C-3 position of tetrahydro-β-carboline sstr3 antagonists.

Margaret S. Wu, M. Reibarkh, Yun-ping Zhou, 2016, Bioorganic & medicinal chemistry letters.

Discovery of MK-1421, a Potent, Selective sstr3 Antagonist, as a Development Candidate for Type 2 Diabetes

Margaret S. Wu, Yun-ping Zhou, E. Sherer, 2015, ACS medicinal chemistry letters.

Discovery of selective, orally bioavailable, N-linked arylsulfonamide Nav1.7 inhibitors with pain efficacy in mice.

Edward C Sherer, John Majercak, Deping Wang, 2017, Bioorganic & medicinal chemistry letters.

Capture of reactive monophosphine-ligated palladium(0) intermediates by mass spectrometry.

Edward C Sherer, Qinghao Chen, Roy Helmy, 2015, Journal of the American Chemical Society.

Rapid development of two factor IXa inhibitors from hit to lead.

W. Greenlee, R. Berger, E. Sherer, 2015, Bioorganic & medicinal chemistry letters.

Tricyclic 1,5-naphthyridinone oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad-spectrum antibacterial agents-SAR of left-hand-side moiety (Part-2).

Leo A. Joyce, E. Sherer, R. Nargund, 2015, Bioorganic & medicinal chemistry letters.

Antenna Biphenols: Development of Extended Wavelength Chiroptical Reporters.

Edward C Sherer, Leo A. Joyce, Christian Wolf, 2016, The Journal of organic chemistry.

Microscale High-Throughput Experimentation as an Enabling Technology in Drug Discovery: Application in the Discovery of (Piperidinyl)pyridinyl-1H-benzimidazole Diacylglycerol Acyltransferase 1 Inhibitors.

Andreas Verras, Yang Yu, Edward C Sherer, 2017, Journal of medicinal chemistry.

Combining traditional 2D and modern physical organic-derived descriptors to predict enhanced enantioselectivity for the key aza-Michael conjugate addition in the synthesis of Prevymis™ (letermovir)† †Electronic supplementary information (ESI) available: Experimental details, computational details an

Katrina W. Lexa, Rebecca T. Ruck, E. Sherer, 2018, Chemical science.

"One-Shot" Measurement of Residual Chemical Shift Anisotropy Using Poly-γ-benzyl-l-glutamate as an Alignment Medium.

J. Harper, E. Sherer, G. Martin, 2020, Organic letters.

Molecular Dynamics Simulations of PNADNA and PNARNA Duplexes in Aqueous Solution

F. J. Luque, M. Orozco, C. Laughton, 2000 .

Development of a novel class of potent and selective FIXa inhibitors.

E. Sherer, K. Ellsworth, W. Geissler, 2015, Bioorganic & medicinal chemistry letters.

Modeling a Crowdsourced Definition of Molecular Complexity

Robert P. Sheridan, Edward C. Sherer, Charlie Chang, 2014, J. Chem. Inf. Model..

The evolution of drug design at Merck Research Laboratories

Edward C. Sherer, Frank K. Brown, M. Katharine Holloway, 2017, Journal of Computer-Aided Molecular Design.

Quantum chemical characterization of the cytosine: 2‐Aminopurine base pair

Christopher J. Cramer, Edward C. Sherer, C. Cramer, 2001, J. Comput. Chem..

Observation of Spontaneous Base Pair Breathing Events in the Molecular Dynamics Simulation of a Difluorotoluene-Containing DNA Oligonucleotide

F. Javier Luque, Modesto Orozco, Edward C. Sherer, 1999 .

XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-Ray Electron Density Maps.

Ajay N. Jain, A. Cleves, M. Reibarkh, 2020, Journal of medicinal chemistry.

Computational prediction of chemical reactions: current status and outlook.

O. Engkvist, W. Amberg, Zhengwei Peng, 2018, Drug discovery today.

Overcoming Time-Dependent Inhibition (TDI) of Cytochrome P450 3A4 (CYP3A4) Resulting from Bioactivation of a Fluoropyrimidine Moiety.

Lynn A. Hyde, A. Stamford, J. Cumming, 2018, Journal of medicinal chemistry.

Capture of reactive monophosphine-ligated palladium(0) intermediates by mass spectrometry.

C. Welch, E. Sherer, Qiuling Zheng, 2015, Journal of the American Chemical Society.

Selective Formation of Functionalized α-Quaternary Malononitriles toward 5,5-Disubstituted Pyrrolopyrimidinones.

E. Sherer, S. T. Waddell, R. Orr, 2017, Organic letters.

Heterocyclic Regioisomer Enumeration (HREMS): A Cheminformatics Design Tool

Edward C. Sherer, Zhengwei Peng, Sriram Tyagarajan, 2015, J. Chem. Inf. Model..

Katrina W. Lexa, Rebecca T. Ruck, E. Sherer, 2018, Chemical Science.

Conformational Strain of Macrocyclic Peptides in Ligand-Receptor Complexes Based on Advanced Refinement of Bound-State Conformers.

Ajay N. Jain, J. Alvarez, A. Cleves, 2021, Journal of Medicinal Chemistry.

A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs.

Darrin M York, Edward C Sherer, Timothy J. Giese, 2005, Journal of chemical theory and computation.

1,3,8-Triazaspiro[4.5]decane-2,4-diones as efficacious pan-inhibitors of hypoxia-inducible factor prolyl hydroxylase 1-3 (HIF PHD1-3) for the treatment of anemia.

E. Sherer, K. Chapman, M. Wyvratt, 2012, Journal of medicinal chemistry.