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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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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of chemical information and modeling, 2010, Vol.50 (12), p.2094-2111

2010

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of chemical information and modeling, 2010-12, Vol.50 (12), p.2094-2111

2010

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Bagging and Boosting of Classification Models

Tutorials in Chemoinformatics, 2017, p.241-247

2017

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Bagging and Boosting of Regression Models

Tutorials in Chemoinformatics, 2017, p.249-255

2017

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Benchmarking Machine‐Learning Methods

Tutorials in Chemoinformatics, 2017, p.209-222

2017

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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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"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.2951-2965

2020

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Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge

Journal of chemical information and modeling, 2015-01, Vol.55 (1), p.84-94

2015

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Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case

Journal of chemical information and modeling, 2023-07, Vol.63 (13), p.4042-4055

2023

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Chemical Space Mapping and Structure–Activity Analysis of the ChEMBL Antiviral Compound Set

Journal of chemical information and modeling, 2016-08, Vol.56 (8), p.1438-1454

2016

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ChemInform Abstract: Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores

ChemInform, 2008-10, Vol.39 (43), p.no-no

2008

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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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Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

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

2021

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Classification Models

Tutorials in Chemoinformatics, 2017, p.175-192

2017

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A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry

Journal of chemical information and modeling, 2022-05, Vol.62 (9), p.2171-2185

2022

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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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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 Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO2 2+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

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

2012

Volltextzugriff (PDF)

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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Comprehensive analysis of commercial fragment libraries

RSC medicinal chemistry, 2022-03, Vol.13 (3), p.3-31

2022

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Computational chemogenomics: Is it more than inductive transfer?

Journal of computer-aided molecular design, 2014-06, Vol.28 (6), p.597-618

2014

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

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Bagging and Boosting of Classification Models

Bagging and Boosting of Regression Models

Benchmarking Machine‐Learning Methods

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

"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry

Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge

Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case

Chemical Space Mapping and Structure–Activity Analysis of the ChEMBL Antiviral Compound Set

ChemInform Abstract: Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores

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

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

Classification Models

A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry

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

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 Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO2 2+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

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

Comprehensive analysis of commercial fragment libraries

Computational chemogenomics: Is it more than inductive transfer?

Computational screening methodology identifies effective solvents for CO 2 capture

Computational screening methodology identifies effective solvents for CO2 capture

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

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