Cargando…

Discovery of novel chemical reactions by deep generative recurrent neural network

The “creativity” of Artificial Intelligence (AI) in terms of generating de novo molecular structures opened a novel paradigm in compound design, weaknesses (stability & feasibility issues of such structures) notwithstanding. Here we show that “creative” AI may be as successfully taught to enumer...

Descripción completa

Detalles Bibliográficos
Autores principales:	Bort, William, Baskin, Igor I., Gimadiev, Timur, Mukanov, Artem, Nugmanov, Ramil, Sidorov, Pavel, Marcou, Gilles, Horvath, Dragos, Klimchuk, Olga, Madzhidov, Timur, Varnek, Alexandre
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7862614/ https://www.ncbi.nlm.nih.gov/pubmed/33542271 http://dx.doi.org/10.1038/s41598-021-81889-y

Ejemplares similares

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions
por: Rakhimbekova, Assima, et al.
Publicado: (2020)

Prediction of Optimal Conditions of Hydrogenation Reaction Using the Likelihood Ranking Approach
por: Afonina, Valentina A., et al.
Publicado: (2021)

Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling
por: Lin, Arkadii, et al.
Publicado: (2020)

A unified approach to the applicability domain problem of QSAR models
por: Horvath, Dragos, et al.
Publicado: (2010)

Generative Topographic Mapping of the Docking Conformational Space
por: Horvath, Dragos, et al.
Publicado: (2019)

S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking
por: Hoffer, Laurent, et al.
Publicado: (2015)

Toward in Silico Modeling of Dynamic Combinatorial Libraries
por: Casciuc, Iuri, et al.
Publicado: (2022)

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes
por: Rayevsky, Alexey V., et al.
Publicado: (2022)

GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design
por: Lamanna, Giuseppe, et al.
Publicado: (2023)

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids
por: Viira, Birgit, et al.
Publicado: (2016)

Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures
por: Kutlushina, Alina, et al.
Publicado: (2018)

Correction: Kutlushina, A., et al. Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures. Molecules, 2018, 23, 3094
por: Kutlushina, Alina, et al.
Publicado: (2019)

Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores
por: Madzhidov, Timur I., et al.
Publicado: (2020)

Simple Ligand–Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison
por: Chupakhin, Vladimir, et al.
Publicado: (2014)

Virtual Screening Using Pharmacophore Models Retrieved from Molecular Dynamic Simulations
por: Polishchuk, Pavel, et al.
Publicado: (2019)

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization
por: Kondratyev, Vladimir, et al.
Publicado: (2023)

Implementation of a soft grading system for chemistry in a Moodle plugin
por: Plyer, Louis, et al.
Publicado: (2022)

Computational screening methodology identifies effective solvents for CO(2) capture
por: Orlov, Alexey A., et al.
Publicado: (2022)

Molecular Similarity Perception Based on Machine-Learning Models
por: Gandini, Enrico, et al.
Publicado: (2022)

DMSO Solubility Assessment for Fragment-Based Screening
por: Baybekov, Shamkhal, et al.
Publicado: (2021)

Theoretical Insights into the Catalytic Effect of Transition-Metal Ions on the Aquathermal Degradation of Sulfur-Containing Heavy Oil: A DFT Study of Cyclohexyl Phenyl Sulfide Cleavage
por: Tverdov, Ilya, et al.
Publicado: (2020)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
por: Sushko, Iurii, et al.
Publicado: (2011)

Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset
por: Marcou, G, et al.
Publicado: (2010)

PAMAM-calix-dendrimers: Synthesis and Thiacalixarene Conformation Effect on DNA Binding
por: Mostovaya, Olga, et al.
Publicado: (2021)

Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of Sera
por: El Khoury, Youssef, et al.
Publicado: (2022)

Improved Fault Diagnosis in Hydraulic Systems with Gated Convolutional Autoencoder and Partially Simulated Data
por: Gareev, Albert, et al.
Publicado: (2021)

Switching Ion Binding Selectivity of Thiacalix[4]arene Monocrowns at Liquid–Liquid and 2D-Confined Interfaces
por: Muravev, Anton, et al.
Publicado: (2021)

The Effect of Dimethyl Sulfoxide on the Lysozyme Unfolding Kinetics, Thermodynamics, and Mechanism
por: Magsumov, Timur, et al.
Publicado: (2019)

Synthesis of new p-tert-butylcalix[4]arene-based polyammonium triazolyl amphiphiles and their binding with nucleoside phosphates
por: Burilov, Vladimir A, et al.
Publicado: (2018)

Azocalix[4]arene-Rhodamine Supramolecular Hypoxia-Sensitive Systems: A Search for the Best Calixarene Hosts and Rhodamine Guests
por: Mironova, Diana, et al.
Publicado: (2021)

Machine learning for chemical discovery
por: Tkatchenko, Alexandre
Publicado: (2020)

Oxyethylated Fluoresceine—(thia)calix[4]arene Conjugates: Synthesis and Visible-Light Photoredox Catalysis in Water–Organic Media
por: Burilov, Vladimir, et al.
Publicado: (2022)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
por: Sushko, I, et al.
Publicado: (2011)

Kinetics and Mechanism of Epinephrine Autoxidation in the Presence of Plant Superoxide Inhibitors: A New Look at the Methodology of Using a Model System in Biological and Chemical Research
por: Volkov, Vladimir, et al.
Publicado: (2023)

Influence of the Cross-Link Density on the Rate of Crystallization of Poly(ε-Caprolactone)
por: Sedov, Igor, et al.
Publicado: (2018)

Comparative Analysis of Chemical Profile and Biological Activity of Juniperus communis L. Berry Extracts
por: Belov, Timur, et al.
Publicado: (2023)

Global reactivity models are impactful in industrial synthesis applications
por: Neves, Paulo, et al.
Publicado: (2023)

Correction: Global reactivity models are impactful in industrial synthesis applications
por: Neves, Paulo, et al.
Publicado: (2023)

Guided discovery of chemical reaction pathways with imposed activation
por: Lavigne, Cyrille, et al.
Publicado: (2022)

DFT Quantum-Chemical Calculation of Thermodynamic Parameters and DSC Measurement of Thermostability of Novel Benzofuroxan Derivatives Containing Triazidoisobutyl Fragments
por: Chugunova, Elena, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_vbubcemh8q8c5ok9ftcpt5k29d