EDITORIAL
Published on 18 Jul 2022
Editorial: Computer-aided drug design: Drug discovery, computational modelling, and artificial intelligence
doi 10.3389/fchem.2022.968687
- 1,580 views
- 3 citations
- Frontiers in Chemistry
- Theoretical and Computational Chemistry
- Research Topics
- Computer-Aided Drug Design: Drug Discovery, Computational Modelling, and Artificial Intelligence
Computer-Aided Drug Design: Drug Discovery, Computational Modelling, and Artificial Intelligence
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Articles
ORIGINAL RESEARCH
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Virtual Screening of Drug-Like Compounds as Potential Inhibitors of the Dengue Virus NS5 Protein
doi 10.3389/fchem.2022.637266
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- 10 citations
ORIGINAL RESEARCH
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Virtual Screening on Marine Natural Products for Discovering TMPRSS2 Inhibitors
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ORIGINAL RESEARCH
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Potential Inhibitors of Fascin From A Database of Marine Natural Products: A Virtual Screening and Molecular Dynamics Study
doi 10.3389/fchem.2021.719949
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- 9 citations
ORIGINAL RESEARCH
Published on 07 Oct 2021
Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-Based Calculations and Anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived From Acorus Calamus Plant Extract
doi 10.3389/fchem.2021.741037
- 4,040 views
- 17 citations
ORIGINAL RESEARCH
Published on 22 Jul 2021
Identification of Potential Binding Sites of Sialic Acids on the RBD Domain of SARS-CoV-2 Spike Protein
doi 10.3389/fchem.2021.659764
- 5,334 views
- 30 citations
ORIGINAL RESEARCH
Published on 20 Jul 2021
A Machine Learning Model to Predict Drug Transfer Across the Human Placenta Barrier
doi 10.3389/fchem.2021.714678
- 3,885 views
- 17 citations
ORIGINAL RESEARCH
Published on 14 Jul 2021
Computational Insights Into the Inhibition Mechanism of Proanthocyanidin B2 on Tau Hexapeptide (PHF6) Oligomer
doi 10.3389/fchem.2021.666043
- 1,772 views
- 7 citations
ORIGINAL RESEARCH
Published on 02 Jul 2021
Molecular Dynamics Simulations Reveal Interactions of an IgG1 Antibody With Selected Fc Receptors
doi 10.3389/fchem.2021.705931
- 5,228 views
- 7 citations
ORIGINAL RESEARCH
Published on 09 Jun 2021
Using Network Pharmacology and Molecular Docking to Explore the Mechanism of Shan Ci Gu (Cremastra appendiculata) Against Non-Small Cell Lung Cancer
doi 10.3389/fchem.2021.682862
- 7,778 views
- 51 citations
ORIGINAL RESEARCH
Published on 04 May 2021
Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor
doi 10.3389/fchem.2021.661230
- 52,467 views
- 190 citations
REVIEW
Published on 29 Apr 2021
Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products
doi 10.3389/fchem.2021.662688
- 12,650 views
- 58 citations
