ArticleMethods in molecular biology (Clifton, N.J.)2017
Computer-Aided Drug Design Methods.
Article in Methods in molecular biology (Clifton, N.J.), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 179 papers.
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Who cites it
179 citing papers in PubMed, 590 citations in OpenAlex.
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- Radiolabeled Antimicrobials for Infection Imaging: A Scoping Review.International journal of molecular sciences · 2026Article
- Computer-aided drug design in acute myeloid leukemia: a comprehensive review of advances, challenges, and future prospect.Journal of computer-aided molecular design · 2026Review
- ORG-317 Repurposing as a Potential Agonist Targeting TMEM236 in Colorectal Cancer Treatment: Insights from Molecular Dynamics Simulation, Principal Component Analysis, and Free Energy Landscape Study.Current medicinal chemistry · 2026Article
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- Editorial for the Special Issue "Molecular Biology in Drug Design and Precision Therapy".Current issues in molecular biology · 2025Article
- QSAR machine learning-guided discovery of renieramycin right-half derivatives with cytotoxic activity against NSCLC cells.Scientific reports · 2025Article
- Hydroxyketone Tyrosinase Inhibitors: Mechanism of Action, Applications and Perspectives in Depigmentation and Melanoma Therapy.Molecules (Basel, Switzerland) · 2025Review
- In silico identification of prospective p53-MDM2 inhibitors from ASINEX database using a comprehensive molecular modelling approach.Scientific reports · 2025Article
- Synthesis, characterization, antioxidant and antimicrobial activities, and computational studies of chitosan nanoparticles loaded with vitamin E and clove essential oil.Scientific reports · 2025Article
- In-Silico discovery of novel cephalosporin antibiotic conformers via ligand-based pharmacophore modelling and de novo molecular design.Journal, genetic engineering & biotechnology · 2025Article
- Development of a Peptide Aptamer-Based TRFIA for the Quantitive Detection of SARS-CoV-2 Nucleocapsid Protein.Journal of fluorescence · 2025Article
- Computational studies on structural aspects of pyrazolo[3,4-b]pyridine derivatives as TRKA inhibitors in cancer therapy.Scientific reports · 2025Article
- Chemosensory Receptors in Vertebrates: Structure and Computational Modeling Insights.International journal of molecular sciences · 2025Review
- In silico screening of naturally derived dietary compounds as potential butyrylcholinesterase inhibitors for Alzheimer's disease treatment.Scientific reports · 2025Article
- Small Molecules Targeting the Structural Dynamics of AR-V7 Partially Disordered Proteins Using Deep Ensemble Docking.Journal of chemical theory and computation · 2025Article
119 more citing papers are in PubMed but not listed here.
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Computational approaches are useful tools to interpret and guide experiments to expedite the antibiotic drug design process. Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are the two general types of computer-aided drug design (CADD) approaches in existence. SBDD methods analyze macromolecular target 3-dimensional structural information, typically of proteins or RNA, to identify key sites and interactions that are important for their respective biological functions. Such information can then be utilized to design antibiotic drugs that can compete with essential interactions involving the target and thus interrupt the biological pathways essential for survival of the microorganism(s). LBDD methods focus on known antibiotic ligands for a target to establish a relationship between their physiochemical properties and antibiotic activities, referred to as a structure-activity relationship (SAR), information that can be used for optimization of known drugs or guide the design of new drugs with improved activity. In this chapter, standard CADD protocols for both SBDD and LBDD will be presented with a special focus on methodologies and targets routinely studied in our laboratory for antibiotic drug discoveries.
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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.