Original Research
Published on 28 Feb 2020
LigBuilder V3: A Multi-Target de novo Drug Design Approach
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00142
- 20,338 views
- 75 citations
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496 articles
Original Research
Published on 21 Feb 2020
Exploring the Mechanism of the Palladium-Catalyzed 3-Butene-2-ol Amination Reaction: A DFT Study
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00048
- 3,539 views
- 2 citations
Original Research
Published on 21 Feb 2020
In silico Investigations of the Mode of Action of Novel Colchicine Derivatives Targeting β-Tubulin Isotypes: A Search for a Selective and Specific β-III Tubulin Ligand
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00108
- 4,451 views
- 15 citations
Original Research
Published on 12 Feb 2020
A Pilot Study of All-Computational Drug Design Protocol–From Structure Prediction to Interaction Analysis
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00081
- 7,853 views
- 19 citations
Original Research
Published on 04 Feb 2020
Rational Drug Design of Axl Tyrosine Kinase Type I Inhibitors as Promising Candidates Against Cancer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00920
- 7,259 views
- 11 citations
Perspective
Published on 31 Jan 2020
Non-poissonian Distribution of Point Mutations in DNA
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00038
- 2,379 views
- 1 citation
Original Research
Published on 28 Jan 2020
A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.00016
- 3,658 views
- 30 citations
Original Research
Published on 17 Jan 2020
Deep Learning Techniques to Improve the Performance of Olive Oil Classification
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00929
- 10,990 views
- 31 citations
Original Research
Published on 15 Jan 2020
Theoretical Study on the Sensing Mechanism of Novel Hydrazine Sensor TAPHP and Its ESIPT and ICT Processes
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00932
- 3,699 views
- 31 citations
Original Research
Published on 17 Dec 2019
Reactions of the Lipid Hydroperoxides With Aminic Antioxidants: The Influence of Stereoelectronic and Resonance Effects on Hydrogen Atom Transfer
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00850
- 3,654 views
- 4 citations
Review
Published on 13 Dec 2019
Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00848
- 4,845 views
- 15 citations
Original Research
Published on 27 Nov 2019
Theoretical Study of the Antioxidant Activity of Quercetin Oxidation Products
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00818
- 12,387 views
- 66 citations
Review
Published on 26 Nov 2019
Deep Learning for Deep Chemistry: Optimizing the Prediction of Chemical Patterns
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00809
- 66,693 views
- 147 citations
Original Research
Published on 25 Nov 2019
Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00779
- 7,606 views
- 25 citations
Original Research
Published on 05 Nov 2019
A New Genetic Algorithm Approach Applied to Atomic and Molecular Cluster Studies
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00707
- 15,268 views
- 25 citations
Original Research
Published on 23 Oct 2019
Double Proton Transfer in the Dimer of Formic Acid: An Efficient Quantum Mechanical Scheme
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2019.00676
- 4,213 views
- 18 citations