V. Shanmugasundaram

发表

Hit-directed nearest-neighbor searching.

G. Maggiora, V. Shanmugasundaram, M. Lajiness, 2005, Journal of medicinal chemistry.

Molecular similarity measures.

G. Maggiora, V. Shanmugasundaram, 2004, Methods in molecular biology.

Molecular similarity measures.

Veerabahu Shanmugasundaram, G. Maggiora, V. Shanmugasundaram, 2011, Methods in molecular biology.

An information-theoretic characterization of partitioned property spaces

Veerabahu Shanmugasundaram, G. Maggiora, V. Shanmugasundaram, 2005 .

Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization

W. Sherman, V. Shanmugasundaram, Robert Abel, 2011, Proteins.

Assessment of the consistency of medicinal chemists in reviewing sets of compounds.

Michael S Lajiness, Veerabahu Shanmugasundaram, G. Maggiora, 2004, Journal of medicinal chemistry.

Herman Skolnik Award Symposium 2015 Honoring Jürgen Bajorath

P. Willett, A. Wassermann, V. Shanmugasundaram, 2015 .

Application of Shannon-like diversity measures to cell-based chemistry spaces

G. Maggiora, V. Shanmugasundaram, 2011 .

Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter

V. Pande, V. Shanmugasundaram, M. Harrigan, 2017, Scientific Reports.

Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter

V. Pande, V. Shanmugasundaram, M. Harrigan, 2016, bioRxiv.

Rational design of a topical androgen receptor antagonist for the suppression of sebum production with properties suitable for follicular delivery.

T. R. Johnson, V. Shanmugasundaram, D. Pocalyko, 2010, Journal of medicinal chemistry.

Investigation into MAO B–Mediated Formation of CC112273, a Major Circulating Metabolite of Ozanimod, in Humans and Preclinical Species: Stereospecific Oxidative Deamination of (S)-Enantiomer of Indaneamine (RP101075) by MAO B

V. Shanmugasundaram, D. Dalvie, S. Surapaneni, 2021, Drug Metabolism and Disposition.

Small molecule allosteric inhibitors of RORγt block Th17-dependent inflammation and associated gene expression in vivo

V. Shanmugasundaram, L. Hamann, A. Shakya, 2021, bioRxiv.

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding A ﬃ nity Predictions from Theory and Computation

Agastya P. Bhati, P. Coveney, V. Shanmugasundaram, 2017 .

Smoothened antagonists for hair inhibition.

Danielle E. Dettling, V. Shanmugasundaram, M. Swaroop, 2010, Bioorganic & medicinal chemistry letters.

Novel monobactams utilizing a siderophore uptake mechanism for the treatment of gram-negative infections.

V. Shanmugasundaram, M. Huband, T. Harris, 2012, Bioorganic & medicinal chemistry letters.

Machine Learning for Prioritization of Thermostabilizing Mutations for G-protein Coupled Receptors

K. Fennell, N. Vaidehi, V. Shanmugasundaram, 2019, bioRxiv.

Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging.

Steven H. Liang, Bradley E. Enerson, S. Haggarty, 2016, Angewandte Chemie.

Early Insights into the Interactions of Different β-Lactam Antibiotics and β-Lactamase Inhibitors against Soluble Forms of Acinetobacter baumannii PBP1a and Acinetobacter sp. PBP3

L. Rice, V. Shanmugasundaram, R. Bonomo, 2012, Antimicrobial Agents and Chemotherapy.

Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator

J. D. Petke, J. Medina-Franco, D. Agrafiotis, 2022, Journal of Computer-Aided Molecular Design.

Pyridone-conjugated monobactam antibiotics with gram-negative activity.

V. Shanmugasundaram, M. Huband, T. Harris, 2013, Journal of medicinal chemistry.

Cyclic Peptide Design Guided by Residual Dipolar Couplings, J-Couplings, and Intramolecular Hydrogen Bond Analysis.

R. Gil, A. Navarro‐Vázquez, V. Shanmugasundaram, 2019, The Journal of organic chemistry.

Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.

V. Shanmugasundaram, M. Huband, Ye Che, 2014, Journal of medicinal chemistry.

Distinctive attributes of β-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics.

V. Shanmugasundaram, K. Geoghegan, Xidong Feng, 2011, Journal of the American Chemical Society.

Pyridone methylsulfone hydroxamate LpxC inhibitors for the treatment of serious gram-negative infections.

V. Shanmugasundaram, K. Leach, M. Huband, 2012, Journal of medicinal chemistry.

Potent inhibitors of LpxC for the treatment of Gram-negative infections.

V. Shanmugasundaram, J. Warmus, K. Leach, 2012, Journal of medicinal chemistry.

Delineating the role of cooperativity in the design of potent PROTACs for BTK

Graham M. West, James Smith, V. Shanmugasundaram, 2018, Proceedings of the National Academy of Sciences.

The PROTACtable genome

Kristin K. Brown, A. Leach, I. Dunham, 2021, Nature Reviews Drug Discovery.

Inducing protein-protein interactions with molecular glues.

V. Shanmugasundaram, Ye Che, A. Gilbert, 2018, Bioorganic & medicinal chemistry letters.

Absence of GP130 cytokine receptor signaling causes extended Stüve-Wiedemann syndrome

D. Gisselsson, V. Shanmugasundaram, F. Alkuraya, 2020, The Journal of experimental medicine.

Development of an in silico model for human skin permeation based on a Franz cell skin permeability assay.

V. Shanmugasundaram, R. Conradi, Pil H. Lee, 2010, Bioorganic & medicinal chemistry letters.

Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa

J Richard Miller, Veerabahu Shanmugasundaram, V. Shanmugasundaram, 2010, Proceedings of the National Academy of Sciences.

The PROTACtable genome

Kristin K. Brown, I. Dunham, G. Hessler, 2021, Nature Reviews Drug Discovery.

TRPA1 ankyrin repeat six interacts with a small molecule inhibitor chemotype

V. Shanmugasundaram, Seungil Han, D. Pryde, 2018, Proceedings of the National Academy of Sciences.

Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates.

V. Shanmugasundaram, M. Huband, E. Marr, 2013, Bioorganic & medicinal chemistry letters.

Functional and structural analysis of cytokine selective IL6ST defects that cause recessive hyper-IgE syndrome.

Diane B. Zastrow, E. Ashley, M. Wheeler, 2021, The Journal of allergy and clinical immunology.

Chemotypic Coverage: A New Basis for Constructing Screening Sublibraries

Mark Johnson, Veer Shanmugasundaram, Gordon Bundy, 2009, J. Chem. Inf. Model..

Molecular Basis for Inhibition of the Na+/Citrate Transporter NaCT (SLC13A5) by Dicarboxylate Inhibitors

V. Shanmugasundaram, C. D. de Oliveira, D. Erion, 2016, Molecular Pharmacology.

Driving Drug Discovery with Biophysical Information

G. Karam, V. Shanmugasundaram, A. Palmer, 2017 .

Multiparameter optimization in CNS drug discovery: design of pyrimido[4,5-d]azepines as potent 5-hydroxytryptamine 2C (5-HT₂C) receptor agonists with exquisite functional selectivity over 5-HT₂A and 5-HT₂B receptors.

Robert P. DePianta, V. Shanmugasundaram, A. Brown, 2014, Journal of medicinal chemistry.

Non-Traditional Antibacterial Screening Approaches for the Identification of Novel Inhibitors of the Glyoxylate Shunt in Gram-Negative Pathogens

V. Shanmugasundaram, Ye Che, M. Flanagan, 2012, PloS one.

Heterocyclic methylsulfone hydroxamic acid LpxC inhibitors as Gram-negative antibacterial agents.

Mark J. Mitton-Fry, V. Shanmugasundaram, Ye Che, 2012, Bioorganic & medicinal chemistry letters.

On Ternary Complex Stability in Protein Degradation: In Silico Molecular Glue Binding Affinity Calculations

Dahlia R. Weiss, A. Bortolato, V. Shanmugasundaram, 2023, J. Chem. Inf. Model..

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.

Chemical and computational methods for the characterization of covalent reactive groups for the prospective design of irreversible inhibitors.

G. S. Walker, V. Shanmugasundaram, R. Obach, 2014, Journal of medicinal chemistry.

MELASMA LIKE PIGMENTATION OVER FACE AFTER CHIKUNGUNYA FEVER – A CASE REPORT

V. Shanmugasundaram, 2013 .

Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter

V. Pande, V. Shanmugasundaram, M. Harrigan, 2016, bioRxiv.

Rational design and synthesis of 4-((1R,2R)-2-hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile (PF-998425), a novel, nonsteroidal androgen receptor antagonist devoid of phototoxicity for dermatological indications.

Danielle E. Dettling, T. R. Johnson, V. Shanmugasundaram, 2008, Journal of medicinal chemistry.

Pantolactams as androgen receptor antagonists for the topical suppression of sebum production.

Danielle E. Dettling, V. Shanmugasundaram, S. Barrett, 2011, Bioorganic & medicinal chemistry letters.

The rise of targeting chimeras (TACs): next-generation medicines that preempt cellular events

Varnavas D. Mouchlis, Dahlia R. Weiss, V. Shanmugasundaram, 2023, Medicinal Chemistry Research.

Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism.

K. Fennell, J. Pandit, K. Parris, 2016, ACS chemical biology.

Virtual screening: are we there yet?

Veerabahu Shanmugasundaram, Mehran Jalaie, V. Shanmugasundaram, 2006, Mini reviews in medicinal chemistry.

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation

Peter V. Coveney, Agastya Bhati, Kiyoyuki Omoto, 2017, J. Chem. Inf. Model..

Strategies for the identification and generation of informative compound sets.

Michael S Lajiness, Veerabahu Shanmugasundaram, V. Shanmugasundaram, 2004, Methods in molecular biology.

Chemical and computational methods for the characterization of covalent reactive groups for the prospective design of irreversible inhibitors.

G. S. Walker, V. Shanmugasundaram, M. Hayward, 2014, Journal of medicinal chemistry.

Novel Methods for Prioritizing "Close-In" Analogs from Structure-Activity Relationship Matrices

Christopher S. Poss, V. Shanmugasundaram, Kjell Johnson, 2017, J. Chem. Inf. Model..

Early Insights into the Interactions of Different β-Lactam Antibiotics and β-Lactamase Inhibitors against Soluble Forms of Acinetobacter baumannii PBP1a and Acinetobacter sp. PBP3

L. Rice, V. Shanmugasundaram, R. Bonomo, 2012, Antimicrobial Agents and Chemotherapy.

Early Insights into the Interactions of Different (cid:1) -Lactam Antibiotics and (cid:1) -Lactamase Inhibitors against Soluble Forms of Acinetobacter baumannii PBP1a and Acinetobacter sp. PBP3

V. Shanmugasundaram, J. Buynak, Marion J. Skalweit, 2012 .

Monitoring the Progression of Structure-Activity Relationship Information during Lead Optimization.

J. Bajorath, V. Shanmugasundaram, D. Dimova, 2016, Journal of medicinal chemistry.

Neighborhood-Based Prediction of Novel Active Compounds from SAR Matrices

Jürgen Bajorath, Disha Gupta-Ostermann, Veerabahu Shanmugasundaram, 2014, J. Chem. Inf. Model..

Asymmetric Dirhodium-Catalyzed Modification of Immunomodulatory Imide Drugs and Their Biological Assessment

V. Shanmugasundaram, Lei Jia, E. Evans, 2024, ACS Medicinal Chemistry Letters.