ArticleCommunications in information and systems2024
Docking strategies for predicting protein-ligand interactions and their application to structure-based drug design.
Article in Communications in information and systems, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Article
- Computational Chemistry and Toxicology of Phosphonate Esters of Alkyl Acetoacetates, an Unexplored Class of V-Agents.Current issues in molecular biology · 2026Article
- Pyrene-linked heterocyclic pyrazoles: Synthesis, antimicrobial screening, and in silico molecular insights.Smart molecules : open access · 2026Article
- Graph-based drug-target interaction modeling: from representation learning to output-driven drug discovery.Briefings in bioinformatics · 2026Review
- Review
- Toxicological investigation of mycotoxin contaminants and antibiotic residues associated with the poultry industry and their impact on human health.RSC advances · 2026Article
- Molecular Insights into Phage-Hydrogel Polymer Interactions Through Docking, Molecular Dynamics, and Machine Learning.Polymers · 2026Article
- Integrative Network Pharmacology and Molecular Docking Analysis Uncovers Multi-Target Mechanisms of Alpha-Mangostin Against Acute Kidney Injury.Foods (Basel, Switzerland) · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- A large language model-guided reinforcement learning framework for EGFR anticancer drug design.Journal of computer-aided molecular design · 2026Article
- Circadian Biology and Gynecological Diseases: Genetic Mechanisms and Potential Therapeutic Targets Underlying the Causal Link Between Insomnia and Ovarian Cysts.International journal of women's health · 2026Article
- Review
- A novel SaeS-targeting antivirulence antagonist screened against methicillin-resistantFrontiers in cellular and infection microbiology · 2026Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Molecular docking stands as a pivotal element in the realm of computer-aided drug design (CADD), consistently contributing to advancements in pharmaceutical research. In essence, it employs computer algorithms to identify the "best" match between two molecules, akin to solving intricate three-dimensional jigsaw puzzles. At a more stringent level, the molecular docking challenge entails predicting the accurate bound association state based on the atomic coordinates of two molecules. This process assumes particular significance in unraveling the mechanistic intricacies of physicochemical interactions at the atomic scale. Notably, the application of docking, especially in the context of protein-small molecule interactions, holds wide-ranging implications for structure-based drug design, given the prevalent use of small compounds as drug candidates. This study provides an overview of docking methodologies, delves into recent key developments, elucidates the physicochemical underpinnings of molecular recognition in protein-ligand interactions, and concludes by addressing the applications of docking in virtual screening, alongside current challenges within existing docking methods.
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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.