Cargando…

MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES

Here, we introduce a new molecule optimization method, MolFinder, based on an efficient global optimization algorithm, the conformational space annealing algorithm, and the SMILES representation. MolFinder finds diverse molecules with desired properties efficiently without any training and a large m...

Descripción completa

Detalles Bibliográficos
Autores principales:	Kwon, Yongbeom, Lee, Juyong
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/PMC7977239/ https://www.ncbi.nlm.nih.gov/pubmed/33736687 http://dx.doi.org/10.1186/s13321-021-00501-7

Ejemplares similares

Improving the quality of chemical language model outcomes with atom-in-SMILES tokenization
por: Ucak, Umit V., et al.
Publicado: (2023)

Correction: Improving the quality of chemical language model outcomes with atom-in-SMILES tokenization
por: Ucak, Umit V., et al.
Publicado: (2023)

mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LATE X code
por: Brefo-Mensah, Eric K, et al.
Publicado: (2012)

Img2Mol – accurate SMILES recognition from molecular graphical depictions
por: Clevert, Djork-Arné, et al.
Publicado: (2021)

Secondary Vertex Finder Algorithm
por: Heer, Sebastian
Publicado: (2017)

Systemic evolutionary chemical space exploration for drug discovery
por: Lu, Chong, et al.
Publicado: (2022)

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks
por: Kwon, Yongbeom, et al.
Publicado: (2020)

EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation
por: Leguy, Jules, et al.
Publicado: (2020)

Sequence motif finder using memetic algorithm
por: Caldonazzo Garbelini, Jader M., et al.
Publicado: (2018)

State-of-the-Art Fusion-Finder Algorithms Sensitivity and Specificity
por: Carrara, Matteo, et al.
Publicado: (2013)

Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery
por: Cheng, Chi Y., et al.
Publicado: (2020)

Investigating the parameter space of evolutionary algorithms
por: Sipper, Moshe, et al.
Publicado: (2018)

Towards Exploring Large Molecular Space: An Efficient Chemical Genetic Algorithm
por: Zhu, Jian-Fu, et al.
Publicado: (2022)

SciFinder
por: Gabrielson, Stephen Walter
Publicado: (2018)

Correction to: Investigating the parameter space of evolutionary algorithms
por: Sipper, Moshe, et al.
Publicado: (2019)

The algorithm of the CMS Level-1 Overlap Muon Track Finder trigger
por: Bunkowski, Karol
Publicado: (2018)

Efficient decoding algorithms for generalized hidden Markov model gene finders
por: Majoros, William H, et al.
Publicado: (2005)

The Hardware Muon Trigger Track Finder Processor in CMS - Architecture and Algorithm
por: Kluge, Alexander, et al.
Publicado: (1997)

TauFinder: A Reconstruction Algorithm for τ Leptons at Linear Colliders
por: Muennich, A
Publicado: (2010)

Decay finder algorithm for reconstructed particles in Run III at the \lhcb experiment
por: Barre, Sacha
Publicado: (2022)

Smiling in Pain: Explorations of Its Social Motives
por: Kunz, Miriam, et al.
Publicado: (2013)

Chemical Space Exploration of Oxetanes
por: Alves, Fernando Rodrigues de Sá, et al.
Publicado: (2020)

Diverse Scenario Exploration in Model Finders Using Graph Kernels and Clustering
por: Clarisó, Robert, et al.
Publicado: (2020)

PageRank Topic Finder based Algorithm for Multimedia Resources in Preschool Education
por: Yu, Guiping
Publicado: (2022)

UP Finder: A COBRA toolbox extension for identifying gene overexpression strategies for targeted overproduction
por: Wang, Xi, et al.
Publicado: (2017)

Bringing Back Smiles That Never Smiled
por: Aggarwal, Indu Bansal
Publicado: (2023)

Pharmit: interactive exploration of chemical space
por: Sunseri, Jocelyn, et al.
Publicado: (2016)

MolMiner: You Only Look Once for Chemical Structure Recognition
por: Xu, Youjun, et al.
Publicado: (2022)

PDCM Finder: an open global research platform for patient-derived cancer models
por: Perova, Zinaida, et al.
Publicado: (2022)

SmileFinder: a resampling-based approach to evaluate signatures of selection from genome-wide sets of matching allele frequency data in two or more diploid populations
por: Guiblet, Wilfried M, et al.
Publicado: (2015)

The OncoFinder algorithm for minimizing the errors introduced by the high-throughput methods of transcriptome analysis
por: Buzdin, Anton A., et al.
Publicado: (2014)

GPathFinder: Identification of Ligand-Binding Pathways by a Multi-Objective Genetic Algorithm
por: Sánchez-Aparicio, José-Emilio, et al.
Publicado: (2019)

Retracted: PageRank Topic Finder based Algorithm for Multimedia Resources in Preschool Education
por: Intelligence and Neuroscience, Computational
Publicado: (2023)

Infants Time Their Smiles to Make Their Moms Smile
por: Ruvolo, Paul, et al.
Publicado: (2015)

Strengths finder 2.0
por: Rath, Tom
Publicado: (2007)

Muon ID and the Kink Finder
por: Vernon, I R, et al.
Publicado: (1998)

Information Retrieval: SciFinder
por: Ridley, Damon
Publicado: (2009)

A Micrometer Object-Finder
por: Farrants, R. J.
Publicado: (1857)

The COVID-19 Trial Finder
por: Sun, Yingcheng, et al.
Publicado: (2020)

Differences in the distribution of attention to trained procedure between finders and non-finders of the alternative better procedure
por: Ninomiya, Yuki, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_2tjcfov32lc288at0jh5netk1o