ReviewMolecules (Basel, Switzerland)2022
Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process.
Review in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
31 citing papers in PubMed.
- Virtual screening and experimental validation of a METTL3-targeting peptide withJournal of enzyme inhibition and medicinal chemistry · 2026Article
- Advances in the application of molecular docking in nanomedicine.Journal of computer-aided molecular design · 2026Article
- Integrative miRNA-mRNA Network and Molecular Dynamics-Based Identification of Therapeutic Candidates for Paroxysmal Nocturnal Hemoglobinuria.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Article
- CMA-DTI: a cross-modal fusion and attentive interaction network for interpretable drug-target interaction prediction.Frontiers in bioinformatics · 2026Article
- Molecular docking andJournal of Taibah University Medical Sciences · 2025Review
- Exploring Novel Inhibitory Compounds Against Phosphatase Gamma 2: A Therapeutic Target for Male Contraceptives.Current issues in molecular biology · 2025Article
- Methods in quantitative biology-from analysis of single-cell microscopy images to inference of predictive models for stochastic gene expression.Physical biology · 2025Review
- Advances and challenges in drug design against dental caries: Application ofJournal of pharmaceutical analysis · 2025Review
- Review
- Dynamic Visualization of Computer-Aided Peptide Design for Cancer Therapeutics.Drug design, development and therapy · 2025Review
- In Silico Validation of AI-Assisted Drugs in Healthcare.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Towards New Scaffolds for Antimicrobial Activity-In Silico/In Vitro Workflow Introducing New Lead Compounds.Antibiotics (Basel, Switzerland) · 2024Article
- Identifying therapeutic target for prostate cancer: exploring Diosmetin as a CYP inhibitor.Discover oncology · 2024Article
- The Application of Nano Drug Delivery Systems in Female Upper Genital Tract Disorders.Pharmaceutics · 2024Review
- In Silico Strategies to Predict Anti-aging Features of Whey Peptides.Molecular biotechnology · 2024Article
- Understanding patient-derived tumor organoid growth through an integrated imaging and mathematical modeling framework.PLoS computational biology · 2024Article
- Leveraging computational tools to combat malaria: assessment and development of new therapeutics.Journal of cheminformatics · 2024Review
- A perfectly imperfect engine: Utilizing the digital twin paradigm in pulmonary hypertension.Pulmonary circulation · 2024Review
- Applications of Molecular Dynamics Simulations in Drug Discovery.Methods in molecular biology (Clifton, N.J.) · 2024Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
9 authors.
Funding
Abstract
The conventional drug discovery approach is an expensive and time-consuming process, but its limitations have been overcome with the help of mathematical modeling and computational drug design approaches. Previously, finding a small molecular candidate as a drug against a disease was very costly and required a long time to screen a compound against a specific target. The development of novel targets and small molecular candidates against different diseases including emerging and reemerging diseases remains a major concern and necessitates the development of novel therapeutic targets as well as drug candidates as early as possible. In this regard, computational and mathematical modeling approaches for drug development are advantageous due to their fastest predictive ability and cost-effectiveness features. Computer-aided drug design (CADD) techniques utilize different computer programs as well as mathematics formulas to comprehend the interaction of a target and drugs. Traditional methods to determine small-molecule candidates as a drug have several limitations, but CADD utilizes novel methods that require little time and accurately predict a compound against a specific disease with minimal cost. Therefore, this review aims to provide a brief insight into the mathematical modeling and computational approaches for identifying a novel target and small molecular candidates for curing a specific disease. The comprehensive review mainly focuses on biological target prediction, structure-based and ligand-based drug design methods, molecular docking, virtual screening, pharmacophore modeling, quantitative structure-activity relationship (QSAR) models, molecular dynamics simulation, and MM-GBSA/MM-PBSA approaches along with valuable database resources and tools for identifying novel targets and therapeutics against a disease. This review will help researchers in a way that may open the road for the development of effective drugs and preventative measures against a disease in the future as early as possible.
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What Socratic holds
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 Socratic graph.