Cargando…

DockStream: a docking wrapper to enhance de novo molecular design

Recently, we have released the de novo design platform REINVENT in version 2.0. This improved and extended iteration supports far more features and scoring function components, which allows bespoke and tailor-made protocols to maximize impact in small molecule drug discovery projects. A major obstac...

Descripción completa

Detalles Bibliográficos
Autores principales:	Guo, Jeff, Janet, Jon Paul, Bauer, Matthias R., Nittinger, Eva, Giblin, Kathryn A., Papadopoulos, Kostas, Voronov, Alexey, Patronov, Atanas, Engkvist, Ola, Margreitter, Christian
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2021
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8596819/ https://www.ncbi.nlm.nih.gov/pubmed/34789335 http://dx.doi.org/10.1186/s13321-021-00563-7

Ejemplares similares

Human-in-the-loop assisted de novo molecular design
por: Sundin, Iiris, et al.
Publicado: (2022)

Transformer-based molecular optimization beyond matched molecular pairs
por: He, Jiazhen, et al.
Publicado: (2022)

SMILES-based deep generative scaffold decorator for de-novo drug design
por: Arús-Pous, Josep, et al.
Publicado: (2020)

Immunoinformatic Docking Approach for the Analysis of KIR3DL1/HLA-B Interaction
por: Grifoni, Alba, et al.
Publicado: (2013)

Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design
por: Kwapien, Karolina, et al.
Publicado: (2022)

Peptide binding prediction for the human class II MHC allele HLA-DP2: a molecular docking approach
por: Patronov, Atanas, et al.
Publicado: (2011)

Peptide binding to HLA-DP proteins at pH 5.0 and pH 7.0: a quantitative molecular docking study
por: Patronov, Atanas, et al.
Publicado: (2012)

Wrappers for Medical Journals
Publicado: (1871)

SS-Wrapper: a package of wrapper applications for similarity searches on Linux clusters
por: Wang, Chunlin, et al.
Publicado: (2004)

Automated relative binding free energy calculations from SMILES to ΔΔG
por: Moore, J. Harry, et al.
Publicado: (2023)

Nonadditivity in public and inhouse data: implications for drug design
por: Gogishvili, D., et al.
Publicado: (2021)

A UIMA wrapper for the NCBO annotator
por: Roeder, Christophe, et al.
Publicado: (2010)

Candy Wrapper for the Earth's Inner Core
por: Mattesini, M., et al.
Publicado: (2013)

PatchDock and SymmDock: servers for rigid and symmetric docking
por: Schneidman-Duhovny, Dina, et al.
Publicado: (2005)

Transmembrane Protein Docking with JabberDock
por: Rudden, Lucas S. P., et al.
Publicado: (2021)

blastjs: a BLAST+ wrapper for Node.js
por: Page, Martin, et al.
Publicado: (2016)

T-cell epitope vaccine design by immunoinformatics
por: Patronov, Atanas, et al.
Publicado: (2013)

EasyDock: customizable and scalable docking tool
por: Minibaeva, Guzel, et al.
Publicado: (2023)

Molecular de-novo design through deep reinforcement learning
por: Olivecrona, Marcus, et al.
Publicado: (2017)

Ranking of characteristic features in combined wrapper approaches to selection
por: Stańczyk, Urszula
Publicado: (2014)

slurmR: A lightweight wrapper for HPC with Slurm
por: Vega Yon, George G, et al.
Publicado: (2019)

Memory-assisted reinforcement learning for diverse molecular de novo design
por: Blaschke, Thomas, et al.
Publicado: (2020)

SeamDock: An Interactive and Collaborative Online Docking Resource to Assist Small Compound Molecular Docking
por: Murail, Samuel, et al.
Publicado: (2021)

Docking of peptides to GPCRs using a combination of CABS-dock with FlexPepDock refinement
por: Badaczewska-Dawid, Aleksandra E, et al.
Publicado: (2020)

Application of Generative Autoencoder in De Novo Molecular Design
por: Blaschke, Thomas, et al.
Publicado: (2017)

The RosettaDock server for local protein–protein docking
por: Lyskov, Sergey, et al.
Publicado: (2008)

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

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

SnapDock—template-based docking by Geometric Hashing
por: Estrin, Michael, et al.
Publicado: (2017)

MetaDOCK: A Combinatorial Molecular Docking Approach
por: Kamal, Izaz Monir, et al.
Publicado: (2023)

Performance evaluation of flexible macrocycle docking in AutoDock
por: Holcomb, Matthew, et al.
Publicado: (2022)

Molecular optimization by capturing chemist’s intuition using deep neural networks
por: He, Jiazhen, et al.
Publicado: (2021)

LZerD Protein-Protein Docking Webserver Enhanced With de novo Structure Prediction
por: Christoffer, Charles, et al.
Publicado: (2021)

SwarmDock and the Use of Normal Modes in Protein-Protein Docking
por: Moal, Iain H., et al.
Publicado: (2010)

Benchmarking of different molecular docking methods for protein-peptide docking
por: Agrawal, Piyush, et al.
Publicado: (2019)

Protein–peptide docking using CABS-dock and contact information
por: Blaszczyk, Maciej, et al.
Publicado: (2018)

NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules
por: Sha, Congzhou M., et al.
Publicado: (2022)

Docking for molecules that bind in a symmetric stack with SymDOCK
por: Smith, Matthew S., et al.
Publicado: (2023)

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
por: O'Boyle, Noel M, et al.
Publicado: (2008)

Pyragen - A python wrapper generator to application core libraries
por: Leite Pereira, Fernando
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_gu4i3lqvgj7lpsmou6tbb29tdc