Experimental free ligand conformations: a missing link in structure-based drug discovery

Solution conformations for the flexible 1-chloro-1,1-difluoro-2-pentanol unveiled using multinuclear magnetic resonance

(2018) Francisco A. Martins et al.   TETRAHEDRON

Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP)

(2017) Emiliano Tamanini et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma

(2017) James S. Scott et al.   JOURNAL OF MEDICINAL CHEMISTRY

Importance of Rigidity in Designing Small Molecule Drugs To Tackle Protein–Protein Interactions (PPIs) through Stabilization of Desired Conformers

(2017) Alastair D. G. Lawson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Protac-Induced Protein Degradation in Drug Discovery: Breaking the Rules or Just Making New Ones?

(2017) Ian Churcher   JOURNAL OF MEDICINAL CHEMISTRY

Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors

(2017) Jeffrey W. Johannes et al.   ACS Medicinal Chemistry Letters

Structural and conformational determinants of macrocycle cell permeability

(2016) Björn Over et al.   Nature Chemical Biology

Antiviral Atropisomers: Conformational Energy Surfaces by NMR for Host-Directed Myxovirus Blockers

(2014) Craig Grimmer et al.   Journal of Chemical Information and Modeling

GPR103 Antagonists Demonstrating Anorexigenic Activity in Vivo: Design and Development of Pyrrolo[2,3-c]pyridines That Mimic the C-Terminal Arg-Phe Motif of QRFP26

(2014) Jennie Georgsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation

(2013) Charles D. Blundell et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Ligand Bioactive Conformation Plays a Critical Role in the Design of Drugs That Target the Hepatitis C Virus NS3 Protease

(2013) Steven R. LaPlante et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-Based Discovery of 6-Azaindazoles As Inhibitors of Bacterial DNA Ligase

(2013) Steven Howard et al.   ACS Medicinal Chemistry Letters

Accurate NOE-distance determination enables the stereochemical assignment of a flexible molecule – arugosin C

(2012) Craig P. Butts et al.   CHEMICAL COMMUNICATIONS

Discovery process and pharmacological characterization of a novel dual orexin 1 and orexin 2 receptor antagonist useful for treatment of sleep disorders

(2011) Romano Di Fabio et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The role of dynamic conformational ensembles in biomolecular recognition

(2009) David D Boehr et al.   Nature Chemical Biology