UB Paderborn / Katalog / Suche / in CDI

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions

International journal of molecular sciences, 2020-08, Vol.21 (15), p.5542

2020

Link zum Volltext

Verfügbarkeit prüfen

Discovery of novel chemical reactions by deep generative recurrent neural network

Scientific reports, 2021-02, Vol.11 (1), p.3178-3178, Article 3178

2021

Link zum Volltext

Verfügbarkeit prüfen

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors

Angewandte Chemie International Edition, 2023-03, Vol.62 (11), p.e202218659-n/a

International ed. in English, 2023

Link zum Volltext

Verfügbarkeit prüfen

CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2516-2521

2019

Link zum Volltext

Verfügbarkeit prüfen

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization

Journal of cheminformatics, 2023-02, Vol.15 (1), p.11-11, Article 11

2023

Link zum Volltext

Verfügbarkeit prüfen

Conjugated Quantitative Structure–Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules

Journal of chemical information and modeling, 2019-11, Vol.59 (11), p.4569-4576

2019

Link zum Volltext

Verfügbarkeit prüfen

Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies

Molecular informatics, 2022-04, Vol.41 (4), p.e2100138-n/a

2022

Link zum Volltext

Verfügbarkeit prüfen

Reaction Data Curation I: Chemical Structures and Transformations Standardization

Molecular informatics, 2021-12, Vol.40 (12), p.e2100119-n/a

2021

Link zum Volltext

Verfügbarkeit prüfen

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Molecular informatics, 2019-01, Vol.38 (1-2), p.e1800077-n/a

2019

Link zum Volltext

Verfügbarkeit prüfen

Generative Topographic Mapping Approach to Modeling and Chemical Space Visualization of Human Intestinal Transporters

BioNanoScience, 2016-12, Vol.6 (4), p.464-472

2016

Link zum Volltext

Verfügbarkeit prüfen

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria

Molecular informatics, 2018-09, Vol.37 (9-10), p.e1800056-n/a

2018

Link zum Volltext

Verfügbarkeit prüfen

CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data

Journal of chemical information and modeling, 2022-05, Vol.62 (9), p.2015-2020

2022

Link zum Volltext

Verfügbarkeit prüfen

Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.554-559

2021

Link zum Volltext

Verfügbarkeit prüfen

Structure–reactivity modeling using mixture-based representation of chemical reactions

Journal of computer-aided molecular design, 2017-09, Vol.31 (9), p.829-839

2017

Link zum Volltext

Verfügbarkeit prüfen

Sydnone-alkyne cycloaddition: Which factors are responsible for reaction rate ?

Journal of molecular structure, 2019-12, Vol.1198, p.126897, Article 126897

2019

Link zum Volltext

Verfügbarkeit prüfen

Complexes of podand-containing bis(dithiophosphonate) ligands with cobalt(II), nickel(II) and cadmium(II): recognition of CH2Cl2

Transition metal chemistry (Weinheim), 2008-10, Vol.33 (7), p.921-924

2008

Link zum Volltext

Verfügbarkeit prüfen

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis

Molecular informatics, 2019-04, Vol.38 (4), p.e1800104-n/a

2019

Link zum Volltext

Verfügbarkeit prüfen

Assessment of tautomer distribution using the condensed reaction graph approach

Journal of computer-aided molecular design, 2018-03, Vol.32 (3), p.401-414

2018

Link zum Volltext

Verfügbarkeit prüfen

Cross-validation strategies in QSPR modelling of chemical reactions

SAR and QSAR in environmental research, 2021-03, Vol.32 (3), p.207-219

2021

Link zum Volltext

Verfügbarkeit prüfen

Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrow

Mendeleev communications, 2021-11, Vol.31 (6), p.769-780

2021

Link zum Volltext

Verfügbarkeit prüfen

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors

Angewandte Chemie, 2023-03, Vol.135 (11), p.n/a

2023

Link zum Volltext

Verfügbarkeit prüfen

Structure–reactivity relationship in bimolecular elimination reactions based on the condensed graph of a reaction

Journal of structural chemistry, 2015-12, Vol.56 (7), p.1227-1234

2015

Link zum Volltext

Verfügbarkeit prüfen

Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach

Journal of structural chemistry, 2017-07, Vol.58 (4), p.650-656

2017

Link zum Volltext

Verfügbarkeit prüfen

Nickel(II) complexes with N-(thio)phosphorylthioureas AdNHC(S)NHP(X)(O iPr) 2: Versatile coordination of phosphoryl (X = O) and thiophosphoryl (X = S) derivatives

Polyhedron, 2008-08, Vol.27 (11), p.2271-2276

2008

Link zum Volltext

Verfügbarkeit prüfen

Studies on zinc(II) complexes with N-thioacylamidophosphates: X-ray crystal structure of the [Zn(RC(S)NP(O)(O iPr) 2) 2] (R = NH 2, tBuNH, c-C 6H 11NH)

Polyhedron, 2008-06, Vol.27 (8), p.2022-2028

2008

Link zum Volltext

Verfügbarkeit prüfen

Menü

Weitere Dienste

Einstellungen

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions

Discovery of novel chemical reactions by deep generative recurrent neural network

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors

CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimization

Conjugated Quantitative Structure–Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules

Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies

Reaction Data Curation I: Chemical Structures and Transformations Standardization

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Generative Topographic Mapping Approach to Modeling and Chemical Space Visualization of Human Intestinal Transporters

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria

CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data

Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data

Structure–reactivity modeling using mixture-based representation of chemical reactions

Sydnone-alkyne cycloaddition: Which factors are responsible for reaction rate ?

Complexes of podand-containing bis(dithiophosphonate) ligands with cobalt(II), nickel(II) and cadmium(II): recognition of CH2Cl2

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis

Assessment of tautomer distribution using the condensed reaction graph approach

Cross-validation strategies in QSPR modelling of chemical reactions

Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrow

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors

Structure–reactivity relationship in bimolecular elimination reactions based on the condensed graph of a reaction

Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach

Nickel(II) complexes with N-(thio)phosphorylthioureas AdNHC(S)NHP(X)(O iPr) 2: Versatile coordination of phosphoryl (X = O) and thiophosphoryl (X = S) derivatives

Studies on zinc(II) complexes with N-thioacylamidophosphates: X-ray crystal structure of the [Zn(RC(S)NP(O)(O iPr) 2) 2] (R = NH 2, tBuNH, c-C 6H 11NH)

Suchergebnisse filtern