The Biophore Concept

Pickett, Stephen D.

doi:10.1002/3527601813.ch4

Cited by 12 publications

(14 citation statements)

References 74 publications

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“…Summarizing, a general finding is that both "druglikeness" predictions scored NP databases even more druglike than actual drugs indicating a general "biophoric" character of NPs [54]. With respect to the charge at physiological pH, TPSA can be a critical factor for oral bioavailability [55][56][57] and is correlated to the number of hydrogen-bond donors and acceptors.…”

Section: Comparison Of Molecular Propertiesmentioning

confidence: 98%

Properties and Architecture of Drugs and Natural Products Revisited

Grabowski¹,

Schneider²

2007

Current Chemical Biology

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Computer-based analysis revealed that natural products exhibit a remarkable structural diversity of molecular frameworks and scaffolds that could be systematically exploited for combinatorial synthesis. Natural products offer a rich pool of unique molecular frameworks that complement "drug space". They possess desirable druglike properties rendering them ideal starting points for molecular design considerations. This review provides an overview of chemotype diversity and molecular properties of collections of drugs and druglike molecules, pure natural products, and natural productderived compounds. Compared to druglike molecules, pure natural products contain more oxygen atoms and chiral centers, and have less aromatic atoms on average. Among the natural product library we identified more than one thousand scaffolds that were not contained in any other compound set analyzed. This outcome provides a basis for the design of new natural product-derived compound libraries. Our study demonstrates that computational chemical biology can assist in finding suitable molecular entities in collections of natural products for drug discovery.

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Section: Comparison Of Molecular Propertiesmentioning

confidence: 98%

Properties and Architecture of Drugs and Natural Products Revisited

Grabowski¹,

Schneider²

2007

Current Chemical Biology

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“…Another approach is to employ feature maps for virtual screening, i.e. a projection of pharmacophoric features into the binding site volume [16], and consider both ligand and structural information [17], [18]. Still, for the majority of the potential bacterial drug targets neither a reference ligand nor an experimentally determined target structure is available, thus preventing immediate application of these virtual screening methods.…”

Section: Introductionmentioning

confidence: 99%

Inhibitors of Helicobacter pylori Protease HtrA Found by ‘Virtual Ligand’ Screening Combat Bacterial Invasion of Epithelia

et al. 2011

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BackgroundThe human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.Methodology/Principal FindingsWe present a method for structure-based virtual screening that is based on the comprehensive prediction of ligand binding sites on a protein model and automated construction of a ligand-receptor interaction map. Pharmacophoric features of the map are clustered and transformed in a correlation vector (‘virtual ligand’) for rapid virtual screening of compound databases. This computer-based technique was validated for 18 different targets of pharmaceutical interest in a retrospective screening experiment. Prospective screening for inhibitory agents was performed for the protease HtrA from the human pathogen H. pylori using a homology model of the target protein. Among 22 tested compounds six block E-cadherin cleavage by HtrA in vitro and result in reduced scattering and wound healing of gastric epithelial cells, thereby preventing bacterial infiltration of the epithelium.Conclusions/SignificanceThis study demonstrates that receptor-based virtual screening with a permissive (‘fuzzy’) pharmacophore model can help identify small bioactive agents for combating bacterial infection.

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“…Figure 11.21 shows correlation between Florida exposures and xenon-arc exposures using GE cycle. 33 Superposition was done using shift factors as discussed in the previous chapter. Global weathering of aromatic engineering thermoplastics was evaluated using the same method concluding that results from numerous exposure sites can be compared using shift factors.…”

Section: Artificial Weathering Versusmentioning

confidence: 99%

Artificial Weathering Versus Natural Exposure

Wypych¹

2013

Handbook of Material Weathering

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The Biophore Concept

Cited by 12 publications

References 74 publications

Properties and Architecture of Drugs and Natural Products Revisited

Properties and Architecture of Drugs and Natural Products Revisited

Inhibitors of Helicobacter pylori Protease HtrA Found by ‘Virtual Ligand’ Screening Combat Bacterial Invasion of Epithelia

Artificial Weathering Versus Natural Exposure

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