Dataset Information

Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening.

ABSTRACT:

Aim

The transient receptor potential vanilloid type 1 (TRPV1) is responsible for pain perception in the peripheral nervous system (PNS). TRPV1 is thus considered a versatile target for development of non-opioid analgesics.

Results

Pharmacophore-based clustering of a publicly available data set of TRPV1 antagonists revealed a set of models, which were validated with data sets of inactive compounds, decoys and known drug candidates. The top ranked pharmacophore models were subsequently used for virtual screening. Based on a unique in-house protocol, a set of compounds was selected and biologically tested for modulation of TRPV1 in a voltage-clamp model.

Conclusion

Pharmacophore models extracted from large public data sets are a valuable source for identification of novel scaffolds for TRPV1 receptor modulation.

SUBMITTER: Goldmann D

PROVIDER: S-EPMC6422283 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature

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Publications

Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening.

Goldmann Daria D Pakfeifer Peter P Hering Steffen S Ecker Gerhard F GF

Future medicinal chemistry 20150101 3

<h4>Aim</h4>The transient receptor potential vanilloid type 1 (TRPV1) is responsible for pain perception in the peripheral nervous system (PNS). TRPV1 is thus considered a versatile target for development of non-opioid analgesics.<h4>Results</h4>Pharmacophore-based clustering of a publicly available data set of TRPV1 antagonists revealed a set of models, which were validated with data sets of inactive compounds, decoys and known drug candidates. The top ranked pharmacophore models were subsequen ...[more]

PMID: 25826358

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Dataset Information

Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening.

Aim

Results

Conclusion

Publications

Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening.

Similar Datasets

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