ReviewCurrent computer-aided drug design2011
Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach.
Review in Current computer-aided drug design, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 86 papers.
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Who cites it
86 citing papers in PubMed.
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- Machine Learning and Virtual Screening Methods to Discover Potential Cyclin-Dependent Kinase 2 (CDK2) Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Assessing the Generalizability of Machine Learning and Physics-Based Methods with DNA-Encoded Libraries.bioRxiv : the preprint server for biology · 2026Article
- Molecular docking approaches in mycetoma: Toward improved patient management.PLoS neglected tropical diseases · 2026Review
- Perspectives on Hybridizing Quantum Mechanics and Artificial Intelligence for Drug Design.Methods in molecular biology (Clifton, N.J.) · 2026Review
- Computational Approaches and Structure-Based Drug Design of CAIs.Sub-cellular biochemistry · 2026Review
- Open-Sourced In Silico Drug Screening.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Computer-aided drug discovery: historical foundations, practical AI tools, and emerging ethical considerations.Frontiers in pharmacology · 2026Review
- Structure-Based Generation of 3D Small-Molecule Drugs: Are We There Yet?Journal of medicinal chemistry · 2025Article
- Incorporating targeted protein structure in deep learning methods for molecule generation in computational drug design.Chemical science · 2025Review
- Integrative multi-omics and computer-aided biofungicide design approach to combat fusarium wilt of chickpea.Planta · 2025Review
- Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance.Nature machine intelligence · 2025Article
- Molecular Modelling in Bioactive Peptide Discovery and Characterisation.Biomolecules · 2025Review
- Decoding Drug Discovery: Exploring A-to-Z In Silico Methods for Beginners.Applied biochemistry and biotechnology · 2025Review
- Optimizing Cancer Treatment: Exploring the Role of AI in Radioimmunotherapy.Diagnostics (Basel, Switzerland) · 2025Review
- Article
- DTI-MHAPR: optimized drug-target interaction prediction via PCA-enhanced features and heterogeneous graph attention networks.BMC bioinformatics · 2025Article
- Clustering of atoms relative to vector space in the Z-matrix coordinate system and 'graphical fingerprint' analysis of 3D pharmacophore structure.Molecular diversity · 2024Article
- Investigation ofComputational and structural biotechnology journal · 2024Review
- In Silico Insights: QSAR Modeling of TBK1 Kinase Inhibitors for Enhanced Drug Discovery.Journal of chemical information and modeling · 2024Article
26 more citing papers are in PubMed but not listed here.
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4 authors.
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Abstract
In the absence of three-dimensional (3D) structures of potential drug targets, ligand-based drug design is one of the popular approaches for drug discovery and lead optimization. 3D structure-activity relationships (3D QSAR) and pharmacophore modeling are the most important and widely used tools in ligand-based drug design that can provide crucial insights into the nature of the interactions between drug target and ligand molecule and provide predictive models suitable for lead compound optimization. This review article will briefly discuss the features and potential application of recent advances in ligand-based drug design, with emphasis on a detailed description of a novel 3D QSAR method based on the conformationally sample pharmacophore (CSP) approach (denoted CSP-SAR). In addition, data from a published study are used to compare the CSP-SAR approach to the Catalyst method, emphasizing the utility of the CSP approach for ligand-based model development.
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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.