ArticleMethods in molecular biology (Clifton, N.J.)2012
Structure-based functional design of drugs: from target to lead compound.
Article in Methods in molecular biology (Clifton, N.J.), 2012. 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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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
16 citing papers in PubMed.
- Interpreting human genetic variation at atomic resolution.Nature genetics · 2026Review
- Explainable Artificial Intelligence (XAI) and Molecular Modeling Techniques to Discover Putative HER2 Inhibitors.International journal of molecular sciences · 2026Article
- FLOWR: flow matching for structure-aware de novo, interaction- and fragment-based ligand generation.Nature computational science · 2026Article
- Elucidating the binding specificity of interactive compounds targeting ATP-binding cassette subfamily G member 2 (ABCG2).Molecular diversity · 2025Article
- Multi-Omics Advances in Major Depressive Disorder for Molecular Insights, Biomarker Discovery, and Therapeutic Development.Aging and disease · 2025Review
- Evaluation of Small-Molecule Binding Site Prediction Methods on Membrane-Embedded Protein Interfaces.Journal of chemical information and modeling · 2025Article
- CBPDdb: a curated database of compounds derived from Coumarin-Benzothiazole-Pyrazole.Database : the journal of biological databases and curation · 2023Article
- Novel computational pipelines in antiviral structure‑based drug design (Review).Biomedical reports · 2022Review
- DockStream: a docking wrapper to enhance de novo molecular design.Journal of cheminformatics · 2021Article
- Systematic review on role of structure based drug design (SBDD) in the identification of anti-viral leads against SARS-Cov-2.Current research in pharmacology and drug discovery · 2021Review
- Computer Aided Drug Design and its Application to the Development of Potential Drugs for Neurodegenerative Disorders.Current neuropharmacology · 2018Review
- Screening Analogs of β-OG Pocket Binder as Fusion Inhibitor of Dengue Virus 2.Drug target insights · 2015Article
- Ab-initio and Conformational Analysis of a Potent VEGFR-2 Inhibitor: A Case Study on Motesanib.Iranian journal of pharmaceutical research : IJPR · 2014Article
- Computational methods in drug discovery.Pharmacological reviews · 2014Review
- QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agent.Journal of molecular modeling · 2013Article
- Discovery of a new class of inhibitors for the protein arginine deiminase type 4 (PAD4) by structure-based virtual screening.BMC bioinformatics · 2012Article
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1 author.
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Abstract
Proteomic and genomic discoveries have identified vast numbers of new drug targets for investigation. In the quest to discover drugs that modulate the function of these targets, identification of small-molecule drug leads is one of the earliest steps. Structure-based drug design has emerged as a valuable, inexpensive, and rapid computational resource that identifies lead compounds that are complementary to the structure of the target. Leads identified through this process are biologically evaluated and "hit compounds" with affinity and activity are further optimized. This chapter introduces the process of structure-based drug design, including preparation of the ligand database, preparation of the target structure, docking and scoring, and evaluation.
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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.