Principal Component Analysis as a Tool for Library Design: A Case Study Investigating Natural Products, Brand-Name Drugs, Natural Product-Like Libraries, and Drug-Like Libraries
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Summary
The use of PCA is demonstrated to gain insight into structural features that differentiate natural products, synthetic drugs, natural product-like libraries, and drug-likeibraries, and how the results can be used to guide library design.
- Type
- article
- Published
- 2015-01-01
- Cited by
- 35
- References
- 21
- Access
- Open access
- OpenAlex
- https://openalex.org/W213139077
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:44939731
Keywords
Natural product, Principal component analysis, Natural (archaeology), Component (thermodynamics), Product (mathematics)
References
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Cited by
- Cheminformatic comparison of approved drugs from natural product versus synthetic origins
- General Platform for Systematic Quantitative Evaluation of Small-Molecule Permeability in Bacteria
- Development of a Terpenoid Alkaloid-like Compound Library Based on the Humulene Skeleton.
- Small Molecule-Based Pattern Recognition To Classify RNA Structure
- Prioritizing pharmacokinetic drug interaction precipitants in natural products: application to OATP inhibitors in grapefruit juice
- Platform for Unified Molecular Analysis: PUMA
- PDTCM: a systems pharmacology platform of traditional Chinese medicine for psoriasis
- Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-Targeted Bioactive Ligands
- A Minimalist Approach to the Design of Complexity‐Enriched Bioactive Small Molecules: Discovery of Phenanthrenoid Mimics as Antiproliferative Agents
- Structure-based design of δ-lactones for new antifungal drug development: susceptibility, mechanism of action, and toxicity
- Rapid Deorphanization of Human Olfactory Receptors in Yeast
- Differentiation and classification of RNA motifs using small molecule-based pattern recognition
- Driving factors in amiloride recognition of HIV RNA targets
- Identification of Three Antimicrobials Activating Serotonin Receptor 4 in Colon Cells
- Exploring the physicochemical and antiproliferative properties of biaryl-linked [13]-macrodilactones.
- Clearance prediction for Amgen molecules against Extended Clearance Classification System (ECCS) and future directions.
- Development of an Improved Guanidine‐Based Rac1 Inhibitor with in vivo Activity against Non‐Small Cell Lung Cancer
- NP Navigator: A New Look at the Natural Product Chemical Space
- Antioxidant and Anti-atherogenic Properties of Prosopis strombulifera and Tessaria absinthioides Aqueous Extracts: Modulation of NADPH Oxidase-Derived Reactive Oxygen Species
- Cheminformatic Analysis of Natural Product-based Drugs and Chemical Probes
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