ReviewMolecules (Basel, Switzerland)2019
An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications.
Review in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers, 1 of them a synthesis that pooled it.
What it found
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
36 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Computational drug discovery and repurposing for the treatment of COVID-19: A systematic review.Bioorganic chemistry · 2021Pooled it
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- Review
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- Evolution of computational techniques against various KRAS mutants in search for therapeutic drugs: a review article.Cancer chemotherapy and pharmacology · 2025Review
- Molecular Modelling in Bioactive Peptide Discovery and Characterisation.Biomolecules · 2025Review
- Computational Exploration of Phenolic Compounds from Endophytic Fungi as α-Glucosidase Inhibitors for Diabetes Management.ACS omega · 2025Article
- Computational tools and algorithms for ion mobility spectrometry-mass spectrometry.Proteomics · 2024Review
- Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors.Communications chemistry · 2024Article
- Directional ΔJournal of chemical information and modeling · 2024Article
- Isolation, Characterization, Genome Annotation, and Evaluation of Tyrosinase Inhibitory Activity in Secondary Metabolites ofInternational journal of molecular sciences · 2024Article
- Anti-HIV Potential of Beesioside I Derivatives as Maturation Inhibitors: Synthesis, 3D-QSAR, Molecular Docking and Molecular Dynamics Simulations.International journal of molecular sciences · 2023Article
- Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening.Molecules (Basel, Switzerland) · 2022Review
- Structural insights into conformational stability and binding of thiazolo-[2,3-b] quinazolinone derivatives with EGFR-TKD andSaudi journal of biological sciences · 2022Article
- Modeling Polyzwitterion-Based Drug Delivery Platforms: A Perspective of the Current State-of-the-Art and Beyond.ACS engineering Au · 2022Review
- Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries.Molecular diversity · 2022Review
- Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase.PLoS computational biology · 2022Article
- Fundamental Aspects of Lipid-Based Excipients in Lipid-Based Product Development.Pharmaceutics · 2022Review
- Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies.Journal of molecular modeling · 2022Article
- Recent progress in general force fields of small molecules.Current opinion in structural biology · 2022Review
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
In this paper we review the current status of high-performance computing applications in the general area of drug discovery. We provide an introduction to the methodologies applied at atomic and molecular scales, followed by three specific examples of implementation of these tools. The first example describes in silico modeling of the adsorption of small molecules to organic and inorganic surfaces, which may be applied to drug delivery issues. The second example involves DNA translocation through nanopores with major significance to DNA sequencing efforts. The final example offers an overview of computer-aided drug design, with some illustrative examples of its usefulness.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.