ReviewMolecules (Basel, Switzerland)2023
Past, Present, and Future Perspectives on Computer-Aided Drug Design Methodologies.
Review in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 38 papers, 1 of them a synthesis that pooled it.
What it found
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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.
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Who cites it
38 citing papers in PubMed, 1 synthesis or guideline pooled it, 95 citations in OpenAlex.
- Exploring multifaceted roles of metformin in therapeutic applications, mechanistic insights, and innovations in drug delivery systems across biological contexts: a systematic review.Drug delivery and translational research · 2025Pooled it
- Mutation-Aware Machine Learning Framework for Predicting Binding Affinity of Nirmatrelvir Analogs Targeting Coronavirus Main Proteases.Molecules (Basel, Switzerland) · 2026Article
- AI-driven computational drug design: tools, workflow and challenges.RSC advances · 2026Review
- Benchmarking Docking Protocols on Predicting Alternative Binding Modes.Journal of chemical information and modeling · 2026Article
- Covalent Inhibitors in Antimicrobial Drug Development-Beyond β-Lactams.Molecules (Basel, Switzerland) · 2026Review
- Quantifying conformational diversity in protein-ligand ensembles for structure-based virtual screening.Journal of computer-aided molecular design · 2026Article
- Integrated Computer-Aided Drug Design: Advances in GPCR Natural Ligand Discovery.Cell biochemistry and biophysics · 2026Review
- BOLD-GPCRs: A Transformer-Powered App for Predicting Ligand Bioactivity and Mutational Effects across Class A GPCRs.Journal of chemical information and modeling · 2026Article
- Computer-aided drug discovery: historical foundations, practical AI tools, and emerging ethical considerations.Frontiers in pharmacology · 2026Review
- Machine Learning-Driven Bioprospecting of Cholinergic Medicinal Plants for Putative Leads Against Butyrylcholinesterase Towards Alzheimer's Care.Biochemistry research international · 2026Article
- A hybrid high activity aware framework integrating graph attention network and transformer for half maximal inhibitory concentration prediction.Frontiers in immunology · 2026Article
- Artificial Intelligence in Computer-Aided Drug Design (CADD) Tools for the Finding of Potent Biologically Active Small Molecules: Traditional to Modern Approach.Combinatorial chemistry & high throughput screening · 2026Review
- Assessing Computational Strategies for the Evaluation of Antibody Binding Affinities.Journal of chemical theory and computation · 2025Article
- Integrative multi-omics and computer-aided biofungicide design approach to combat fusarium wilt of chickpea.Planta · 2025Review
- An Integrative Approach to Identifying Neuroprotective Natural Compounds for Neurodevelopmental Disorders.International journal of molecular sciences · 2025Article
- Dynamics understanding of novel solvated drug molecules against emergingResults in chemistry · 2025Article
- Fine-Tuned Deep Transfer Learning Models for Large Screenings of Safer Drugs Targeting Class A GPCRs.Biochemistry · 2025Article
- Macromolecular crystallography from an industrial perspective - the impact of synchrotron radiation on structure-based drug discovery.Journal of synchrotron radiation · 2025Article
- Thermal Titration Molecular Dynamics: The Revenge of the Fragments.Journal of chemical information and modeling · 2025Article
- Baricitinib in chronic kidney disease: an exploratory analysis integrating network toxicology, molecular docking and pharmacovigilance.Frontiers in medicine · 2025Article
Corrections and comments
- Erratum issued
Authors and funding
2 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The application of computational approaches in drug discovery has been consolidated in the last decades. These families of techniques are usually grouped under the common name of "computer-aided drug design" (CADD), and they now constitute one of the pillars in the pharmaceutical discovery pipelines in many academic and industrial environments. Their implementation has been demonstrated to tremendously improve the speed of the early discovery steps, allowing for the proficient and rational choice of proper compounds for a desired therapeutic need among the extreme vastness of the drug-like chemical space. Moreover, the application of CADD approaches allows the rationalization of biochemical and interactive processes of pharmaceutical interest at the molecular level. Because of this, computational tools are now extensively used also in the field of rational 3D design and optimization of chemical entities starting from the structural information of the targets, which can be experimentally resolved or can also be obtained with other computer-based techniques. In this work, we revised the state-of-the-art computer-aided drug design methods, focusing on their application in different scenarios of pharmaceutical and biological interest, not only highlighting their great potential and their benefits, but also discussing their actual limitations and eventual weaknesses. This work can be considered a brief overview of computational methods for drug discovery.
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What OpenQuestion 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 OpenQuestion graph.