ArticleJournal of computer-aided molecular design2021
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors.
Article in Journal of computer-aided molecular design, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- α-Halothioamide warheads with enhanced cysteine reactivity and specificity for covalent protein labelling.Nature communications · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities.Scientific reports · 2025Article
- The covalent docking software landscape: features and applications in drug design.Briefings in bioinformatics · 2025Review
- Structure-based rational design of covalent probes.Communications chemistry · 2025Review
- Virtual Screening and Dynamic Simulation of Baloxavir Derivatives for Multitarget Breast Cancer Treatment.Anti-cancer agents in medicinal chemistry · 2025Article
- Elucidating the functional impact of G137V and G144R variants in Maroteaux Lamy's Syndrome by Molecular Dynamics Simulation.Molecular diversity · 2024Article
- Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development.ACS omega · 2024Review
- Two-Step Covalent Docking with Attracting Cavities.Journal of chemical information and modeling · 2023Article
- Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices.Molecular diversity · 2023Review
- Article
- SCARdock: A Web Server and Manually Curated Resource for Discovering Covalent Ligands.ACS omega · 2023Article
- BIreactive: Expanding the Scope of Reactivity Predictions to Propynamides.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Current Challenges in Small Molecule Proximity-Inducing Compound Development for Targeted Protein Degradation Using the Ubiquitin Proteasomal System.Molecules (Basel, Switzerland) · 2022Review
- Modeling receptor flexibility in the structure-based design of KRASJournal of computer-aided molecular design · 2022Article
- Advances in UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) Covalent Inhibition.Frontiers in molecular biosciences · 2022Review
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Here we present WIDOCK, a virtual screening protocol that supports the selection of diverse electrophiles as covalent inhibitors by incorporating ligand reactivity towards cysteine residues into AutoDock4. WIDOCK applies the reactive docking method (Backus et al. in Nature 534:570-574, 2016) and extends it into a virtual screening tool by introducing facile experimental or computational parametrization and a ligand focused evaluation scheme together with a retrospective and prospective validation against various therapeutically relevant targets. Parameters accounting for ligand reactivity are derived from experimental reaction kinetic data or alternatively from computed reaction barriers. The performance of this docking protocol was first evaluated by investigating compound series with diverse warhead chemotypes against KRAS
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