Cargando…

Ligand-side tautomer enumeration and scoring for structure-based drug-design

Detalles Bibliográficos
Autores principales:	Seidel, Thomas, Wolber, G
Formato:	Texto
Lenguaje:	English
Publicado:	BioMed Central 2010
Materias:	Poster Presentation
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2867166/ http://dx.doi.org/10.1186/1758-2946-2-S1-P32

Ejemplares similares

A Branch-and-Bound approach for tautomer enumeration
por: Thalheim, Torsten, et al.
Publicado: (2010)

Enumeration of Ring–Chain Tautomers Based on SMIRKS Rules
por: Guasch, Laura, et al.
Publicado: (2014)

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

Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation
por: Thalheim, T, et al.
Publicado: (2011)

Discovery of novel α-amylase inhibitors using structure-based drug design
por: Al-Asri, Jamil, et al.
Publicado: (2014)

Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring
por: Wolber, Gerhard
Publicado: (2008)

Multi-parameter scoring functions for ligand- and structure-based de novo design
por: Bös, Fabian, et al.
Publicado: (2010)

Synergistic approach of structure-based and ligand-based drug design for the development of selective cannabinod receptor ligands
por: Günther, Robert, et al.
Publicado: (2012)

Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors
por: Soliman, Salwa M, et al.
Publicado: (2014)

Muse+TriposScore: a ligand-based de novo design approach
por: Bös, F, et al.
Publicado: (2011)

Ligand-based and structure-based design of novel histone demethylase inhibitors
por: Carlino, Luca, et al.
Publicado: (2013)

Comparative evaluation of efficiency of traditional McMaster chamber and newly designed chamber for the enumeration of nematode eggs
por: Pereckiene, Asta, et al.
Publicado: (2010)

Rapid cell-free CD4 enumeration using whole saliva
por: Bristow, Cynthia L, et al.
Publicado: (2012)

Let’s not forget tautomers
por: Martin, Yvonne Connolly
Publicado: (2009)

The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design
por: Borbulevych, Oleg Y., et al.
Publicado: (2020)

Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets
por: Hinselmann, Georg, et al.
Publicado: (2010)

Information theory based scoring function for predicting protein-ligand binding affinity
por: Kulharia, Mahesh
Publicado: (2008)

Enumeration and phenotypic characterization of synovial fluid multipotential mesenchymal progenitor cells in inflammatory and degenerative arthritis
por: McGonagle, D, et al.
Publicado: (2003)

LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations
por: Czodrowski, P, et al.
Publicado: (2011)

Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation
por: Reker, Daniel, et al.
Publicado: (2014)

Development of target-biased scoring functions for protein-ligand docking
por: Scharfe, Michael, et al.
Publicado: (2012)

DrugScorePPI for scoring protein-protein interactions: improving a knowledge-based scoring function by atomtype-based QSAR
por: Krüger, Dennis M, et al.
Publicado: (2010)

Evolutionary design of selective adenosine receptor ligands
por: van der Eelke, Horst, et al.
Publicado: (2010)

Secbase - secondary structure elements and ligand binding
por: Koch, O, et al.
Publicado: (2008)

Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes
por: Bietz, Stefan, et al.
Publicado: (2014)

Ionotropic GABA receptors: modelling and design of selective ligands
por: Palyulin, Vladimir A, et al.
Publicado: (2010)

Rational, computer-aided design of multi-target ligands
por: Achenbach, J, et al.
Publicado: (2011)

Stabilization of an elusive tautomer by metal coordination
por: Parisi, Emmanuele, et al.
Publicado: (2021)

Intramolecular Interactions in Derivatives of Uracil Tautomers
por: Wieczorkiewicz, Paweł A., et al.
Publicado: (2022)

Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening
por: Fulle, Simone, et al.
Publicado: (2012)

Dualsteric modulators of the M2 muscarinic acetylcholine receptor
por: Bermudez, Marcel, et al.
Publicado: (2014)

From biochemical and structural studies of soluble guanylate cyclase toward drug design
por: Laffly, Emmanuelle, et al.
Publicado: (2009)

Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches
por: Palyulin, VA, et al.
Publicado: (2011)

Maximum-score diversity selection for early drug discovery
por: Meinl, Thorsten, et al.
Publicado: (2010)

Side locked headaches
por: Momoh-Ojewuyi, A, et al.
Publicado: (2013)

A combined combinatorial and pKa-based approach to ligand protonation states
por: ten Brink, Tim, et al.
Publicado: (2010)

Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening
por: Murgueitio, Manuela S, et al.
Publicado: (2012)

Breadth or conservation score (CS): which is more important for HIV-1 T cell based vaccine immunogen design?
por: Kunwar, P, et al.
Publicado: (2012)

Predicting protein-protein interactions with DrugScore(PPI): fully-flexible docking, scoring, and in silico alanine-scanning
por: Krüger, DM, et al.
Publicado: (2011)

P04-01. Simultaneous enumeration of HIV-1 gp41 Env-specific IgG and IgM antibody-secreting cells with a multiplex B-cell fluorospot assay
por: Bonsignori, M, et al.
Publicado: (2009)

Cannot write session to /tmp/vufind_sessions/sess_06scd5foabase87l9p06pecarp