Cargando…

Generation of structure-based pharmacophores using energetic analysis – application on fragment docking

Detalles Bibliográficos
Autores principales:	Loving, Kathryn, Salam, Noeris, Cappel, Daniel, Sherman, Woody
Formato:	Texto
Lenguaje:	English
Publicado:	BioMed Central 2011
Materias:	Oral Presentation
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3083551/ http://dx.doi.org/10.1186/1758-2946-3-S1-O20

Ejemplares similares

Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations
por: Koch, Oliver, et al.
Publicado: (2011)

KRIPO – a structure-based pharmacophores approach explains polypharmacological effects
por: Ritschel, Tina, et al.
Publicado: (2014)

Design of dual ligands using excessive pharmacophore query alignment
por: Moser, Daniel, et al.
Publicado: (2012)

Combining pharmacophore- and MD-based modelling for phase II metabolism prediction
por: Rakers, Christin, et al.
Publicado: (2014)

Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases
por: Cappel, Daniel, et al.
Publicado: (2014)

3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance?
por: Wolber, Gerhard, et al.
Publicado: (2010)

Energetics of the intrinsic foot muscles in plantar fasciitis
por: Chang, R, et al.
Publicado: (2008)

Myocardial steatosis, impaired energetics and reduced circumferential strain are early manifestations of diabetic cardiomyopathy and precede structural changes
por: Levelt, Eylem, et al.
Publicado: (2014)

ParaDockS – an open source framework for molecular docking
por: Pippel, Martin, et al.
Publicado: (2012)

Visualization and quantification of 4D blood flow distribution and energetics in the right ventricle
por: Carlhäll, Carl Johan, et al.
Publicado: (2011)

Preclinical alterations in cardiac energetics amongst sarcomere mutation carriers in hypertrophic cardiomyopathy
por: Lloyd, Rachael, et al.
Publicado: (2015)

Application of next generation sequencing in oncology
por: Meyer, Brian
Publicado: (2014)

Myocardial steatosis and impaired energetics are independent predictors of regional contractile function in patients with severe aortic stenosis
por: Mahmod, Masliza, et al.
Publicado: (2013)

PharmDock: a pharmacophore-based docking program
por: Hu, Bingjie, et al.
Publicado: (2014)

The protein flexibility in receptor-ligand docking simulations
por: Tristram, Frank
Publicado: (2010)

Pharmacophore-Based Similarity Scoring for DOCK
por: Jiang, Lingling, et al.
Publicado: (2014)

Fleksy: a flexible approach to induced fit docking
por: Wagener, Markus, et al.
Publicado: (2010)

Improvements in docking scoring functions: the physics-based perspective
por: Barril, Xavier
Publicado: (2012)

Automatic pharmacophore model generation using weighted substructure assignments
por: Jahn, Andreas, et al.
Publicado: (2010)

Effect of exercise on myocardial energy metabolism and relationship between coronary microvascular dysfunction and abnormal myocardial energetics in diabetic cardiomyopathy
por: Levelt, Eylem, et al.
Publicado: (2015)

Search for the Pharmacophore of Histone Deacetylase Inhibitors Using Pharmacophore Query and Docking Study
por: Haji Agha Bozorgi, Atefeh, et al.
Publicado: (2014)

Random molecular substructures as fragment-type descriptors
por: Batista, José
Publicado: (2010)

Retrospective analysis of immediate in-brace correction of scoliosis attainable in patients with AIS: a SOSORT initiative
por: Knott, P, et al.
Publicado: (2013)

Tautomerism in structure-based 3D pharmacophore modeling
por: Seidel, Thomas, et al.
Publicado: (2008)

Biomaterialcoatings - a challenging task studied by the molecular fragment dynamics
por: Wittekindt, Carsten, et al.
Publicado: (2010)

Incorporating Target-Specific Pharmacophoric Information into Deep Generative Models for Fragment Elaboration
por: Hadfield, Thomas E., et al.
Publicado: (2022)

Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
por: Horvath, D
Publicado: (2008)

Impaired energetics and normal myocardial lipids in rheumatoid arthritis and systemic lupus erythematosus: a phosphorous and proton magnetic resonance spectroscopy and cardiovascular magnetic resonance study
por: Ntusi, Ntobeko A, et al.
Publicado: (2015)

A computational protocol to fragment-based drug design at PDB scale
por: Moriaud, F, et al.
Publicado: (2008)

Successful ablation of atrial fibrillation does not normalise left ventricular function, reverse impaired myocardial energetics or increase perfusion reserve: novel mechanistic insights with clinical implications
por: Wijesurendra, Rohan S, et al.
Publicado: (2016)

Influence of right ventricular remodeling on ventricular function, flow and energetics in pulmonary regurgitation vs. stenosis: a 4-dimensional phase contrast MRI and admittance catheterization study
por: Konecny, Filip, et al.
Publicado: (2016)

Aggregation of TDP-43 fragments triggers cellular aberrant function: implication in neurodegeneration
por: Che, Meixia, et al.
Publicado: (2012)

Fragment docking supported by NMR shift perturbations
por: Brink, Tim ten, et al.
Publicado: (2014)

Exploring protein hotspots by optimized fragment pharmacophores
por: Bajusz, Dávid, et al.
Publicado: (2021)

Combining docking with pharmacophore filtering for improved virtual screening
por: Peach, Megan L, et al.
Publicado: (2009)

Effects of forest fragmentation on the effective and realized gene flow of Neotropical tree species: implications for genetic conservation
por: Sebbenn, Alexandre
Publicado: (2011)

Protein structure-based drug design: applications, limitations and future developments
por: Hillisch, Alexander
Publicado: (2008)

Imaging angiogenesis in early stages of breast cancer using a standardized radiolabeled adapter protein docked to vascular endothelial growth factor
por: Mandl, S, et al.
Publicado: (2003)

Applying Physics-Based Scoring to Calculate Free Energies of Binding for Single Amino Acid Mutations in Protein-Protein Complexes
por: Beard, Hege, et al.
Publicado: (2013)

Applications of RNA structure analysis to retroviral packaging and anti-retroviral therapeutic discovery
por: Weeks, Kevin M, et al.
Publicado: (2011)

Cannot write session to /tmp/vufind_sessions/sess_8sgmnud587kaqf5g4ujoos4iel