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Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

Journal of chemical information and modeling, 2017-01, Vol.57 (1), p.11-21

2017

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Effects of nicotinic acetylcholine receptor-activating alkaloids on anxiety-like behavior in zebrafish

Journal of natural medicines, 2021-09, Vol.75 (4), p.926-941

2021

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Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions

PloS one, 2014-02, Vol.9 (2), p.e88499-e88499

2014

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QSAR-assisted virtual screening of lead-like molecules from marine and microbial natural sources for antitumor and antibiotic drug discovery

Molecules (Basel, Switzerland), 2015-03, Vol.20 (3), p.4848-4873

2015

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Effects of Natural Monoamine Oxidase Inhibitors on Anxiety-Like Behavior in Zebrafish

Frontiers in pharmacology, 2021-05, Vol.12, p.669370-669370

2021

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Δ9-Tetrahydrocannabinol (THC): A Critical Overview of Recent Clinical Trials and Suggested Guidelines for Future Research

Journal of clinical medicine, 2024-03, Vol.13 (6), p.1540

2024

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Systems biology reveals anatabine to be an NRF2 activator

Frontiers in pharmacology, 2022-11, Vol.13, p.1011184-1011184

2022

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A chemoinformatics approach to the discovery of lead-like molecules from marine and microbial sources en route to antitumor and antibiotic drugs

Marine drugs, 2014-01, Vol.12 (2), p.757-778

2014

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Estimation of Mayr Electrophilicity with a Quantitative Structure–Property Relationship Approach Using Empirical and DFT Descriptors

Journal of organic chemistry, 2011-11, Vol.76 (22), p.9312-9319

2011

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Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests

Journal of Chemical Information and Modeling, 2009-07, Vol.49 (7), p.1839-1846

2009

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Eawag-Soil in enviPath: a new resource for exploring regulatory pesticide soil biodegradation pathways and half-life data

Environmental science--processes & impacts, 2017-03, Vol.19 (3), p.449-464

2017

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Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity

European journal of medicinal chemistry, 2014-06, Vol.81, p.119-138

2014

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Comparison of Multiple Linear Regressions and Neural Networks based QSAR models for the design of new antitubercular compounds

European journal of medicinal chemistry, 2013-12, Vol.70, p.831-845

2013

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Linking Databases of Chemical Reactions to NMR Data: an Exploration of 1H NMR-Based Reaction Classification

Analytical chemistry (Washington), 2007-02, Vol.79 (3), p.854-862

2007

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Synthesis and Biological Evaluation of Hybrid 1,5- and 2,5-Disubstituted Indoles as Potentially New Antitubercular Agents

Medicinal chemistry (Shp-sariqah, United Arab Emirates), 2017-08, Vol.13 (5), p.439

2017

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Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

Angewandte Chemie International Edition, 2006-03, Vol.45 (13), p.2066-2069

2006

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Classification of chemical reactions and chemoinformatic processing of enzymatic transformations

Methods in molecular biology (Clifton, N.J.), 2011-01, Vol.672, p.325

2011

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Automatic Perception of Chemical Similarities Between Metabolic Pathways

Molecular informatics, 2012-02, Vol.31 (2), p.135-144

2012

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Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(1 1 1) interface

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2008-12, Vol.624 (1), p.109-120

2008

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A big data approach to the ultra-fast prediction of DFT-calculated bond energies

Journal of cheminformatics, 2013-07, Vol.5 (1), p.34-34, Article 34

2013

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Exploration of Quantitative StructureReactivity Relationships for the Estimation of Mayr Nucleophilicity

Helvetica chimica acta, 2015-06, Vol.98 (6), p.863-879

2015

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Δ[sup.9]-Tetrahydrocannabinol : A Critical Overview of Recent Clinical Trials and Suggested Guidelines for Future Research

Journal of clinical medicine, 2024-03, Vol.13 (6)

2024

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Exploration of Quantitative StructureReactivity Relationships for the Estimation of Mayr Nucleophilicity

Helvetica chimica acta, 2015-06, Vol.98 (6), p.863

2015

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Δ 9 -Tetrahydrocannabinol (THC): A Critical Overview of Recent Clinical Trials and Suggested Guidelines for Future Research

Journal of clinical medicine, 2024-03, Vol.13 (6)

2024

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A QSPR approach for the fast estimation of DFT/NBO partial atomic charges

Chemometrics and intelligent laboratory systems, 2014-05, Vol.134, p.158-163

2014

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Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

Effects of nicotinic acetylcholine receptor-activating alkaloids on anxiety-like behavior in zebrafish

Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions

QSAR-assisted virtual screening of lead-like molecules from marine and microbial natural sources for antitumor and antibiotic drug discovery

Effects of Natural Monoamine Oxidase Inhibitors on Anxiety-Like Behavior in Zebrafish

Δ9-Tetrahydrocannabinol (THC): A Critical Overview of Recent Clinical Trials and Suggested Guidelines for Future Research

Systems biology reveals anatabine to be an NRF2 activator

A chemoinformatics approach to the discovery of lead-like molecules from marine and microbial sources en route to antitumor and antibiotic drugs

Estimation of Mayr Electrophilicity with a Quantitative Structure–Property Relationship Approach Using Empirical and DFT Descriptors

Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests

Eawag-Soil in enviPath: a new resource for exploring regulatory pesticide soil biodegradation pathways and half-life data

Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity

Comparison of Multiple Linear Regressions and Neural Networks based QSAR models for the design of new antitubercular compounds

Linking Databases of Chemical Reactions to NMR Data: an Exploration of 1H NMR-Based Reaction Classification

Synthesis and Biological Evaluation of Hybrid 1,5- and 2,5-Disubstituted Indoles as Potentially New Antitubercular Agents

Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

Classification of chemical reactions and chemoinformatic processing of enzymatic transformations

Automatic Perception of Chemical Similarities Between Metabolic Pathways

Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(1 1 1) interface

A big data approach to the ultra-fast prediction of DFT-calculated bond energies

Exploration of Quantitative StructureReactivity Relationships for the Estimation of Mayr Nucleophilicity

Δ[sup.9]-Tetrahydrocannabinol : A Critical Overview of Recent Clinical Trials and Suggested Guidelines for Future Research

Exploration of Quantitative StructureReactivity Relationships for the Estimation of Mayr Nucleophilicity

Δ 9 -Tetrahydrocannabinol (THC): A Critical Overview of Recent Clinical Trials and Suggested Guidelines for Future Research

A QSPR approach for the fast estimation of DFT/NBO partial atomic charges

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