nAChR Targeted Library
     
Home > PRODUCTS > Screening Compounds for Agrochemical Discovery > nAChR Targeted Library

Academic Discounts 2018

Design your focused library

Newsletter Subscription

Stay updated with our new products and services. You can unsubscribe at any time.


nAChR Targeted Library

Nicotinic Acetylcholine Receptor Targeted LibraryThe 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
(640 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 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.

 

All compounds are in stock, cherry-picking is available.

The Nicotinic Acetylcholine Receptor Targeted Library (DB, SD, XLS, PDF format) as well as the price-list are available on request. Feel free to contact us or use on-line form below to send an inquiry if you are interested to obtain this library or if you need more information.

 

 

 

See also all our libraries for agrochemical discovery:

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


Need more information regarding this product? Send us an inquiry:


Name: *
Company: *


E-mail:

(if you do not receive a response within 24 hours,
please give an alternate e-mail)
*

Your message:
(please specify name of the product you are interested in)
*
Word Verification:

 
SSL