ReviewMolecules (Basel, Switzerland)2021
Rapid Identification of Potential Drug Candidates from Multi-Million Compounds' Repositories. Combination of 2D Similarity Search with 3D Ligand/Structure Based Methods and In Vitro Screening.
Review in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- In silico identification of novel PTP1B inhibitors by the investigation of molecular mechanism, QSAR, and DFT studies.In silico pharmacology · 2026Article
- Drug Discovery Strategies for Kallikrein-Related Peptidases.International journal of molecular sciences · 2025Review
- Screening of Potential Drug Targets Based on the Genome-Scale Metabolic Network Model ofCurrent issues in molecular biology · 2025Article
- Importance of Computer-aided Drug Design in Modern Pharmaceutical Research.Current drug discovery technologies · 2025Review
- Informatics Approach Towards Targeting HTR1B Pathways in Neuropharmacology for Migraine Treatment.Current neuropharmacology · 2025Article
- Assessing the Inhibitory Potential of Natural Compounds for Targeting the CrtM Proteins in Methicillin-ResistantCurrent medicinal chemistry · 2025Article
- Neurotherapeutics across blood-brain barrier: screening of BBB-permeable and CNS-active molecules for neurodegenerative disease.Frontiers in pharmacology · 2025Article
- Using alternative SMILES representations to identify novel functional analogues in chemical similarity vector searches.Patterns (New York, N.Y.) · 2023Article
- Repurposing Drugs for Inhibition against ALDH2 via a 2D/3D Ligand-Based Similarity Search and Molecular Simulation.Molecules (Basel, Switzerland) · 2023Article
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Rapid in silico selection of target focused libraries from commercial repositories is an attractive and cost-effective approach in early drug discovery. If structures of active compounds are available, rapid 2D similarity search can be performed on multimillion compounds' databases. This approach can be combined with physico-chemical parameter and diversity filtering, bioisosteric replacements, and fragment-based approaches for performing a first round biological screening. Our objectives were to investigate the combination of 2D similarity search with various 3D ligand and structure-based methods for hit expansion and validation, in order to increase the hit rate and novelty. In the present account, six case studies are described and the efficiency of mixing is evaluated. While sequentially combined 2D/3D similarity approach increases the hit rate significantly, sequential combination of 2D similarity with pharmacophore model or 3D docking enriched the resulting focused library with novel chemotypes. Parallel integrated approaches allowed the comparison of the various 2D and 3D methods and revealed that 2D similarity-based and 3D ligand and structure-based techniques are often complementary, and their combinations represent a powerful synergy. Finally, the lessons we learnt including the advantages and pitfalls of the described approaches are discussed.
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Registered trials
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