The nicotinic acetylcholine receptor (nAChR) is a neurotransmitter-regulated ion channel complex that is responsible for rapid synaptic transmission. In central nervous system of insect, the nAChR plays a major role and is an important target for insecticide action.

OTAVAchemicals offers Nicotinic Acetylcholine Receptor Targeted Library
(495 compounds). Cross modeling includes Bayesian and pharmacophore approaches was used for design of this special screening library containing predicted insecticides targeted nicotinic acetylcholine receptor.

 See approach details

Known insecticides with mechanism of action on nAChR were clustered into five training sets which have been used for modeling. The ligand-based pharmacophore models with different pharmacophore features and excluded volumes were developed, optimized and validated using the training sets. OTAVAchemicals Screening Collection was screened against the best optimized pharmacophore models (from three to five models for each training set). Obtained results were rescored using two special rescoring functions (first was based on pharmacophore feature weights and second was based on molecular descriptors (QSAR)).

Also Bayesian models were constructed for the same training sets based on fingerprints (ECFP4, ECFP6, FCFP4, FCFP6) and different molecular descriptors (LogP, molecular weight, number of hydrogen acceptors and donors, number of rotatable bonds, number of rings and molecular PSA). OTAVAchemicals Screening Collection was screened against them.

Top-scored compounds selected from pharmacophore modeling were crossed with top-scored compounds selected from Bayesian modeling. Only compounds selected by both methods were visually analyzed and taken to library.

The combination of these methods should allow increasing the number of active compounds identified during screening. The designed library provides an excellent basis for insecticide discovery projects.

See also all our libraries for agrochemical discovery:

Name	Number of compounds	Approach	Details
Herbicides-like library	2080		read more
Insecticides-like library	2137		read more
Fungicides-like library	1964		read more
Nicotinic acetylcholine receptor (nAChR) targeted library	640		read more

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