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The publication data currently available has been vetted by Vanderbilt faculty, staff, administrators and trainees. The data itself is retrieved directly from NCBI's PubMed and is automatically updated on a weekly basis to ensure accuracy and completeness.

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Results: 1 to 10 of 127

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Discovery and Structure-Based Optimization of Potent and Selective WD Repeat Domain 5 (WDR5) Inhibitors Containing a Dihydroisoquinolinone Bicyclic Core.
Tian J, Teuscher KB, Aho ER, Alvarado JR, Mills JJ, Meyers KM, Gogliotti RD, Han C, Macdonald JD, Sai J, Shaw JG, Sensintaffar JL, Zhao B, Rietz TA, Thomas LR, Payne WG, Moore WJ, Stott GM, Kondo J, Inoue M, Coffey RJ, Tansey WP, Stauffer SR, Lee T, Fesik SW
(2020) J Med Chem 63: 656-675
MeSH Terms: Antineoplastic Agents, Bridged Bicyclo Compounds, Heterocyclic, Cell Cycle, Cell Line, Tumor, Cell Proliferation, Chromatin, Crystallography, X-Ray, Drug Design, Drug Discovery, Epigenetic Repression, Genes, myc, Humans, Intracellular Signaling Peptides and Proteins, Quinolones, Structure-Activity Relationship, WD40 Repeats
Added March 3, 2020
0 Communities
1 Members
0 Resources
16 MeSH Terms
Discovery of structurally distinct tricyclic M positive allosteric modulator (PAM) chemotypes.
Temple KJ, Long MF, Engers JL, Watson KJ, Chang S, Luscombe VB, Rodriguez AL, Niswender CM, Bridges TM, Conn PJ, Engers DW, Lindsley CW
(2020) Bioorg Med Chem Lett 30: 126811
MeSH Terms: Allosteric Regulation, Animals, Drug Design, Half-Life, Humans, Inhibitory Concentration 50, Pyridazines, Quinazolines, Rats, Receptor, Muscarinic M4, Structure-Activity Relationship, Triazoles
Added March 3, 2020
0 Communities
1 Members
0 Resources
12 MeSH Terms
Discovery of a novel 2,3-dimethylimidazo[1,2-a]pyrazine-6-carboxamide M positive allosteric modulator (PAM) chemotype.
Temple KJ, Engers JL, Long MF, Watson KJ, Chang S, Luscombe VB, Jenkins MT, Rodriguez AL, Niswender CM, Bridges TM, Conn PJ, Engers DW, Lindsley CW
(2020) Bioorg Med Chem Lett 30: 126812
MeSH Terms: Allosteric Regulation, Drug Design, Drug Evaluation, Preclinical, Humans, Imidazoles, Kinetics, Protein Binding, Pyrazines, Receptor, Muscarinic M4, Structure-Activity Relationship
Added March 3, 2020
0 Communities
1 Members
0 Resources
10 MeSH Terms
Validation of Human Sterol 14α-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.
Friggeri L, Hargrove TY, Wawrzak Z, Guengerich FP, Lepesheva GI
(2019) J Med Chem 62: 10391-10401
MeSH Terms: 14-alpha Demethylase Inhibitors, Animals, Catalytic Domain, Crystallography, X-Ray, Drug Design, Humans, Molecular Structure, Mutagenesis, Site-Directed, Protozoan Proteins, Sterol 14-Demethylase
Added March 3, 2020
0 Communities
2 Members
0 Resources
10 MeSH Terms
Sign Inversion in Photopharmacology: Incorporation of Cyclic Azobenzenes in Photoswitchable Potassium Channel Blockers and Openers.
Trads JB, Hüll K, Matsuura BS, Laprell L, Fehrentz T, Görldt N, Kozek KA, Weaver CD, Klöcker N, Barber DM, Trauner D
(2019) Angew Chem Int Ed Engl 58: 15421-15428
MeSH Terms: Action Potentials, Azo Compounds, Cyclization, Drug Design, G Protein-Coupled Inwardly-Rectifying Potassium Channels, HEK293 Cells, Humans, Isomerism, Lidocaine, Light, Patch-Clamp Techniques, Potassium Channel Blockers, Thermodynamics
Added March 27, 2020
0 Communities
1 Members
0 Resources
13 MeSH Terms
BCL::Mol2D-a robust atom environment descriptor for QSAR modeling and lead optimization.
Vu O, Mendenhall J, Altarawy D, Meiler J
(2019) J Comput Aided Mol Des 33: 477-486
MeSH Terms: Algorithms, Drug Design, Drug Discovery, Humans, Ligands, Quantitative Structure-Activity Relationship, Small Molecule Libraries
Added March 21, 2020
0 Communities
1 Members
0 Resources
7 MeSH Terms
Sterol 14α-Demethylase Structure-Based Optimization of Drug Candidates for Human Infections with the Protozoan Trypanosomatidae.
Friggeri L, Hargrove TY, Rachakonda G, Blobaum AL, Fisher P, de Oliveira GM, da Silva CF, Soeiro MNC, Nes WD, Lindsley CW, Villalta F, Guengerich FP, Lepesheva GI
(2018) J Med Chem 61: 10910-10921
MeSH Terms: 14-alpha Demethylase Inhibitors, Antiprotozoal Agents, Chagas Disease, Drug Design, Drug Stability, Humans, Microsomes, Models, Molecular, Protein Conformation, Sterol 14-Demethylase, Trypanosoma cruzi
Added July 2, 2021
0 Communities
1 Members
0 Resources
MeSH Terms
HCV Broadly Neutralizing Antibodies Use a CDRH3 Disulfide Motif to Recognize an E2 Glycoprotein Site that Can Be Targeted for Vaccine Design.
Flyak AI, Ruiz S, Colbert MD, Luong T, Crowe JE, Bailey JR, Bjorkman PJ
(2018) Cell Host Microbe 24: 703-716.e3
MeSH Terms: Antibodies, Neutralizing, Antibodies, Viral, Binding Sites, Disulfides, Drug Design, Epitopes, Hepacivirus, Hepatitis C, Hepatitis C Antibodies, Humans, Immunoglobulin G, Models, Molecular, Protein Conformation, Sequence Alignment, Viral Envelope Proteins, Viral Hepatitis Vaccines, X-Ray Diffraction
Added March 31, 2019
0 Communities
1 Members
0 Resources
17 MeSH Terms
De novo designed transmembrane peptides activating the α5β1 integrin.
Mravic M, Hu H, Lu Z, Bennett JS, Sanders CR, Orr AW, DeGrado WF
(2018) Protein Eng Des Sel 31: 181-190
MeSH Terms: Amino Acid Sequence, Cell Membrane, Computer-Aided Design, Drug Design, Humans, Integrin alpha5beta1, Micelles, Peptides, Protein Conformation, alpha-Helical, Protein Domains
Added November 21, 2018
0 Communities
1 Members
0 Resources
10 MeSH Terms
Sterol 14α-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis.
Friggeri L, Hargrove TY, Wawrzak Z, Blobaum AL, Rachakonda G, Lindsley CW, Villalta F, Nes WD, Botta M, Guengerich FP, Lepesheva GI
(2018) J Med Chem 61: 5679-5691
MeSH Terms: 14-alpha Demethylase Inhibitors, Antifungal Agents, Aspergillus fumigatus, Candida albicans, Catalytic Domain, Chemistry Techniques, Synthetic, Crystallography, X-Ray, Drug Design, Imidazoles, Ligands, Models, Molecular, Sterol 14-Demethylase
Added July 2, 2021
0 Communities
1 Members
0 Resources
MeSH Terms