Cargando…

Empirical charges for chemoinformatics applications

Detalles Bibliográficos
Autores principales:	Bouchal, Tomáš, Vařeková, Radka Svobodová, Raček, Tomáš, Ionescu, Crina-Maria, Geidl, Stanislav, Křenek, Aleš, Koča, Jaroslav
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	BioMed Central 2014
Materias:	Poster Presentation
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3980192/ http://dx.doi.org/10.1186/1758-2946-6-S1-P60

Ejemplares similares

High-quality and universal empirical atomic charges for chemoinformatics applications
por: Geidl, Stanislav, et al.
Publicado: (2015)

QM quality atomic charges for proteins
por: Geidl, Stanislav, et al.
Publicado: (2014)

Predicting pK(a) values from EEM atomic charges
por: Vařeková, Radka Svobodová, et al.
Publicado: (2013)

NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges
por: Raček, Tomáš, et al.
Publicado: (2016)

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules
por: Ionescu, Crina-Maria, et al.
Publicado: (2015)

How the methodology of 3D structure preparation influences the quality of QSPR models?
por: Geidl, Stanislav, et al.
Publicado: (2012)

SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs
por: Sehnal, David, et al.
Publicado: (2012)

QSPR designer – employ your own descriptors in the automated QSAR modeling process
por: Skřehota, Ondřej, et al.
Publicado: (2012)

Searching for tunnels of proteins – comparison of approaches and available software tools
por: Jaiswal, Deepti, et al.
Publicado: (2012)

Consistency of sugar structures and their annotation in the PDB
por: Jaiswal, Deepti, et al.
Publicado: (2014)

Charge Profile Analysis Reveals That Activation of Pro-apoptotic Regulators Bax and Bak Relies on Charge Transfer Mediated Allosteric Regulation
por: Ionescu, Crina-Maria, et al.
Publicado: (2012)

PatternQuery: web application for fast detection of biomacromolecular structural patterns in the entire Protein Data Bank
por: Sehnal, David, et al.
Publicado: (2015)

MotiveValidator: interactive web-based validation of ligand and residue structure in biomolecular complexes
por: Vařeková, Radka Svobodová, et al.
Publicado: (2014)

ValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data Bank
por: Sehnal, David, et al.
Publicado: (2014)

αCharges: partial atomic charges for AlphaFold structures in high quality
por: Schindler, Ondřej, et al.
Publicado: (2023)

Optimized SQE atomic charges for peptides accessible via a web application
por: Schindler, Ondřej, et al.
Publicado: (2021)

Correction to: Optimized SQE atomic charges for peptides accessible via a web application
por: Schindler, Ondřej, et al.
Publicado: (2021)

Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges
por: Raček, Tomáš, et al.
Publicado: (2020)

Charge-related topological index – various chemoinformatics applications
por: Kochev, Nikolay T, et al.
Publicado: (2014)

QSPR designer – a program to design and evaluate QSPR models. Case study on pK(a) prediction
por: Skřehota, O, et al.
Publicado: (2011)

MOLE 2.0: advanced approach for analysis of biomacromolecular channels
por: Sehnal, David, et al.
Publicado: (2013)

Nemesis - a molecular modeling package
por: Štěpán, Jakub, et al.
Publicado: (2013)

Molecular fragments chemoinformatics
por: Kuhn, Hubert, et al.
Publicado: (2010)

MOLEonline 2.0: interactive web-based analysis of biomacromolecular channels
por: Berka, Karel, et al.
Publicado: (2012)

Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule
por: Vařeková, Radka Svobodová, et al.
Publicado: (2007)

Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms
por: Al Laila, Marwah Haitham, et al.
Publicado: (2014)

Chemoinformatics in drug development
por: Groom, Colin R
Publicado: (2012)

ChannelsDB: database of biomacromolecular tunnels and pores
por: Pravda, Lukáš, et al.
Publicado: (2018)

Anatomy of enzyme channels
por: Pravda, Lukáš, et al.
Publicado: (2014)

MOLEonline: a web-based tool for analyzing channels, tunnels and pores (2018 update)
por: Pravda, Lukáš, et al.
Publicado: (2018)

Graph kernels for chemoinformatics – a critical discussion
por: Rupp, Matthias
Publicado: (2011)

Advances in the Applications of Bioinformatics and Chemoinformatics
por: Raslan, Mohamed A., et al.
Publicado: (2023)

Virtual screening and in silico design of novel inhibitors of bacterial lectins
por: Alán, Jan, et al.
Publicado: (2012)

ValTrendsDB: bringing Protein Data Bank validation information closer to the user
por: Horský, Vladimír, et al.
Publicado: (2019)

Special Issue: Chemoinformatics
por: Willett, Peter
Publicado: (2016)

Chemoinformatics and Drug Discovery
por: Xu, Jun, et al.
Publicado: (2002)

Machine learning methods in chemoinformatics
por: Mitchell, John B O
Publicado: (2014)

Chemoinformatics and structural bioinformatics in OCaml
por: Berenger, Francois, et al.
Publicado: (2019)

The Literature of Chemoinformatics: 1978–2018
por: Willett, Peter
Publicado: (2020)

Uncovering of cytochrome P450 anatomy by SecStrAnnotator
por: Midlik, Adam, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_3m7to970okkg3j529s79p0rfsr