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Discovery of novel chemical reactions by deep generative recurrent neural network

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

2021

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Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling

Journal of cheminformatics, 2024-08, Vol.16 (1), p.90-9, Article 90

2024

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Computational screening methodology identifies effective solvents for CO2 capture

Communications chemistry, 2022-03, Vol.5 (1), p.37-37, Article 37

2022

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An update of skin permeability data based on a systematic review of recent research

Scientific data, 2024-02, Vol.11 (1), p.224-224, Article 224

2024

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Prediction of the Glass-Transition Temperatures of Linear Homo/Heteropolymers and Cross-Linked Epoxy Resins

ACS applied polymer materials, 2019-06, Vol.1 (6), p.1430-1442

2019

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Implementation of a soft grading system for chemistry in a Moodle plugin

Journal of cheminformatics, 2022-10, Vol.14 (1), p.72-72, Article 72

2022

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Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control

Analytical chemistry (Washington), 2014-03, Vol.86 (5), p.2510-2520

2014

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Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

Industrial & engineering chemistry research, 2011-12, Vol.50 (24), p.14162-14167

2011

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Generative topographic mapping in drug design

Drug discovery today. Technologies, 2019-12, Vol.32-33, p.99-107

2019

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An Evolutionary Optimizer of libsvm Models

Challenges (Basel), 2014-11, Vol.5 (2), p.450-472

2014

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Benchmarking of BMDC assay and related QSAR study for identifying sensitizing chemicals

Regulatory toxicology and pharmacology, 2024-05, Vol.149, p.105623-105623, Article 105623

2024

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Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

Journal of chemical information and modeling, 2016-01, Vol.56 (1), p.6-11

2016

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A unified approach to the applicability domain problem of QSAR models

Journal of cheminformatics, 2010-05, Vol.2 (Suppl 1), p.O6-O6, Article O6

2010

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Chemoinformatics-Driven Design of New Physical Solvents for Selective CO 2 Absorption

Environmental science & technology, 2021-11, Vol.55 (22), p.15542-15553

2021

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An affordable, programmable and interactive continuous flow Photoreactor setup for undergraduate organic synthetic teaching labs

Journal of flow chemistry, 2024-03, Vol.14 (1), p.349-355

2024

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Computer-Aided Design of New Physical Solvents for Hydrogen Sulfide Absorption

Industrial & engineering chemistry research, 2021-06, Vol.60 (23), p.8588-8596

2021

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Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra

Analyst (London), 2019-08, Vol.144 (15), p.4647-4652

2019

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Complexation of Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO22+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

Industrial & engineering chemistry research, 2012-10, Vol.51 (41), p.13482-13489

2012

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Toward in Silico Modeling of Dynamic Combinatorial Libraries

ACS central science, 2022-06, Vol.8 (6), p.804-813

2022

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Complexation of Mn super(2+), Fe super(2+), Y super(3+), La super(3+), Pb super(2+), and UO sub(2) super(2+) with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

Industrial & engineering chemistry research, 2012-10, Vol.51 (41), p.13482-13489-13482-13489

2012

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Complexation of Mn 2+ , Fe 2+ , Y 3+ , La 3+ , Pb 2+ , and UO 2 2+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

Industrial & engineering chemistry research, 2012-10, Vol.51 (41), p.13482-13489

2012

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Computational screening methodology identifies effective solvents for CO 2 capture

Communications chemistry, 2022-03, Vol.5 (1), p.37

2022

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Publicly available models to predict normal boiling point of organic compounds

Thermochimica acta, 2013-02, Vol.553, p.60-67

2013

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Using self-organizing maps to accelerate similarity search : Chemoinformatics in Drug Discovery

Bioorganic & medicinal chemistry, 2012, Vol.20 (18), p.5396-5409

2012

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QSPR modelling -a valuable support in HTS quality control

Analytical chemistry (Washington), 2014

2014

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Discovery of novel chemical reactions by deep generative recurrent neural network

Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling

Computational screening methodology identifies effective solvents for CO2 capture

An update of skin permeability data based on a systematic review of recent research

Prediction of the Glass-Transition Temperatures of Linear Homo/Heteropolymers and Cross-Linked Epoxy Resins

Implementation of a soft grading system for chemistry in a Moodle plugin

Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control

Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

Generative topographic mapping in drug design

An Evolutionary Optimizer of libsvm Models

Benchmarking of BMDC assay and related QSAR study for identifying sensitizing chemicals

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

A unified approach to the applicability domain problem of QSAR models

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO 2 Absorption

An affordable, programmable and interactive continuous flow Photoreactor setup for undergraduate organic synthetic teaching labs

Computer-Aided Design of New Physical Solvents for Hydrogen Sulfide Absorption

Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra

Complexation of Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO22+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

Toward in Silico Modeling of Dynamic Combinatorial Libraries

Complexation of Mn super(2+), Fe super(2+), Y super(3+), La super(3+), Pb super(2+), and UO sub(2) super(2+) with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

Complexation of Mn 2+ , Fe 2+ , Y 3+ , La 3+ , Pb 2+ , and UO 2 2+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

Computational screening methodology identifies effective solvents for CO 2 capture

Publicly available models to predict normal boiling point of organic compounds

Using self-organizing maps to accelerate similarity search : Chemoinformatics in Drug Discovery

QSPR modelling -a valuable support in HTS quality control

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