ReviewMolecules (Basel, Switzerland)2015
Theory and applications of covalent docking in drug discovery: merits and pitfalls.
Review in Molecules (Basel, Switzerland), 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 54 papers.
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Who cites it
54 citing papers in PubMed.
- Towards an enzyme cascade synthesis of the bulk chemical acrylic acid.Nature communications · 2026Article
- Effective virtual screening strategy toward JAK3 covalent inhibitors: combining multi‑conformational consensus calculation with covalent docking.Molecular diversity · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- LSD1 inhibitor, TAS1440, disrupts INSM1-LSD1 complex activating tumor-suppressive pathways via transcriptional reprogramming in neuroendocrine SCLC.Nature communications · 2026Article
- Article
- Discovery of novel covalent stabilizers for p53 Y220C using structure-based drug discovery methods.Molecular diversity · 2025Article
- Covalent Docking to the Active Sites of Thiamine Diphosphate-Dependent Enzymes.Molecules (Basel, Switzerland) · 2025Article
- The covalent docking software landscape: features and applications in drug design.Briefings in bioinformatics · 2025Review
- Article
- High-Risk Neuroblastoma Stage 4 (NBS4): Developing a Medicinal Chemistry Multi-Target Drug Approach.Molecules (Basel, Switzerland) · 2025Article
- Review and perspective on bioinformatics tools using machine learning and deep learning for predicting antiviral peptides.Molecular diversity · 2024Review
- Cross-Species Molecular Docking Method to Support Predictions of Species Susceptibility to Chemical Effects.Computational toxicology (Amsterdam, Netherlands) · 2024Article
- Article
- Targeted degrader technologies as prospective SARS-CoV-2 therapies.Drug discovery today · 2024Review
- Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation.Journal of chemical theory and computation · 2023Article
- Recent Advances in Covalent Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Technologies for Direct Detection of Covalent Protein-Drug Adducts.Pharmaceuticals (Basel, Switzerland) · 2023Review
- Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study.Frontiers in pharmacology · 2023Review
- Integration of molecular modelling andFrontiers in cellular and infection microbiology · 2023Article
- Advanced approaches of developing targeted covalent drugs.RSC medicinal chemistry · 2022Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
he present art of drug discovery and design of new drugs is based on suicidal irreversible inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition. Irreversible inhibitors interact with their targets in a time-dependent fashion, and the reaction proceeds to completion rather than to equilibrium. Covalent inhibitors possessed some significant advantages over non-covalent inhibitors such as covalent warheads can target rare, non-conserved residue of a particular target protein and thus led to development of highly selective inhibitors, covalent inhibitors can be effective in targeting proteins with shallow binding cleavage which will led to development of novel inhibitors with increased potency than non-covalent inhibitors. Several computational approaches have been developed to simulate covalent interactions; however, this is still a challenging area to explore. Covalent molecular docking has been recently implemented in the computer-aided drug design workflows to describe covalent interactions between inhibitors and biological targets. In this review we highlight: (i) covalent interactions in biomolecular systems; (ii) the mathematical framework of covalent molecular docking; (iii) implementation of covalent docking protocol in drug design workflows; (iv) applications covalent docking: case studies and (v) shortcomings and future perspectives of covalent docking. To the best of our knowledge; this review is the first account that highlights different aspects of covalent docking with its merits and pitfalls. We believe that the method and applications highlighted in this study will help future efforts towards the design of irreversible inhibitors.
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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.