ReviewDrug discovery today2023
Advancements in small molecule drug design: A structural perspective.
Review in Drug discovery today, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 38 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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
38 citing papers in PubMed.
- Nutrient deprivation enhances the cytotoxic effects of a sulfonamide-chalcone hybrid in PC-3 prostate cancer cells.Molecular and cellular biochemistry · 2026Article
- Article
- Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement.Journal of medicinal chemistry · 2026Article
- Structure-Based Design, Synthesis, and Biological Evaluation of Oxadiazole-Morpholine Hybrids as Potent PARP-1 Inhibitors Inducing Apoptosis in Breast Cancer Cells.Drug development research · 2026Article
- Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance.Journal of computer-aided molecular design · 2026Review
- From DNA-Encoded Chemistry to Tumor-Targeted Small Molecule Therapeutics.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Dual targeting of NCF1 and NLRP3 by roburic acid orchestrates redox homeostasis and inhibits macrophage death in septic lung injury.Redox biology · 2026Article
- A Fivefold Maximum Drug-Likeness Strategy for Prioritizing Antibacterial Candidates AgainstPharmaceuticals (Basel, Switzerland) · 2026Article
- Comprehensive evaluation of artificial intelligence-empowered approaches for protein-aptamer complex prediction.Briefings in bioinformatics · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- LKE-DTA: predicting drug-target binding affinity with large language model representations and knowledge graph embeddings.Molecular diversity · 2026Article
- Computational Evaluation of Statin Analogs Targeting HMG-CoA Reductase for Coronary Artery Disease Treatment.ChemistryOpen · 2026Article
- A synthetic benzoxazine dimer derivative targets c-Myc to inhibit colorectal cancer progression.Molecular oncology · 2026Article
- Small-molecule therapies for pediatric inflammatory bowel disease: toward precision medicine.World journal of pediatrics : WJP · 2026Review
- Structure-informed machine learning for drug discovery: a task-centric perspective.Briefings in bioinformatics · 2026Review
- An effective fragment-based dual conditional diffusion framework for molecular generation.Briefings in bioinformatics · 2026Article
- Identification of Antibacterial Hits Associated with Penicillin-Binding Protein 2 inDrug design, development and therapy · 2026Article
- Artificial Intelligence in Computer-Aided Drug Design (CADD) Tools for the Finding of Potent Biologically Active Small Molecules: Traditional to Modern Approach.Combinatorial chemistry & high throughput screening · 2026Review
- Targeting the miR-32533/CREB5 axis: a promising immunomodulatory and therapeutic strategy for Alzheimer's disease.Frontiers in immunology · 2026Article
- The applications of single-cell multiomics in drug screening.Pharmaceutical science advances · 2025Review
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
In this review, we outline recent advancements in small molecule drug design from a structural perspective. We compare protein structure prediction methods and explore the role of the ligand binding pocket in structure-based drug design. We examine various structural features used to optimize drug candidates, including functional groups, stereochemistry, and molecular weight. Computational tools such as molecular docking and virtual screening are discussed for predicting and optimizing drug candidate structures. We present examples of drug candidates designed based on their molecular structure and discuss future directions in the field. By effectively integrating structural information with other valuable data sources, we can improve the drug discovery process, leading to the identification of novel therapeutics with improved efficacy, specificity, and safety profiles.
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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.