CNS Targets Activity Library

CNS activity is a complex function of the physical/chemical properties of the molecule, such as size, lipophilicity, hydrogen-bonding potential, charge, and conformation. In general, drugs with the brain as the site of action should be designed to cross the BBB. Pharmacologists therefore have used various approaches to enhance drug delivery to the brain by increasing the lipophilicity of the molecule, utilizing prodrugs that dissociate after crossing the BBB, applying passive or active drug targeting that uses transport system at the BBB in normal or disease states.

BOC Sciences can design a small library of potentially CNS-active molecules that would be suitable for combinatorial chemistry.

Figure 1. The gut-CNS-axis comprises several mutually interacting systems and signaling pathways. (Ann-Katrin, F.; et al. 2017)

CNS Targets Activity Library Design

• CNS-actives and -inactives are selected from the database based on whether they have been described as having some kind of CNS activity in the database
• Different 1D descriptors and 2D descriptors are applied to describe each molecule
• BOC Sciences has employed a neural network trained with a Bayesian approach to accurately predict about 75% of the activities and 65% of the inactivities using the 1D descriptors
• The prediction accuracy of both the active and inactive sets are improved by adding 2D descriptors

Biological data is available for the following targets:

CNS Targets Activity Library Characteristics

BOC Sciences’ CNS targetes library includes nearly 7,000 therapeutically relevant compounds that are carefully selected from our proprietary collection of HTS compounds to meet the parameters listed in the table below.

Table1. The summary of the BOC Sciences CNS Targets Activity Library characteristics

Features of CNS Targets Activity Library

• The model we build can be used as a "filter" to check any set of proposed molecules in a chemical library
• The CNS targets activity library is developed by building and analyzing a large database of one million compounds constructed from frameworks and side chains frequently found in drug molecules
• All PAIN and reactive compounds are excluded from selection by internal filter applications
• The following compounds are carefully removed from the CNS Targets Activity Library :

Compounds with carboxyl group
Compounds with reactive groups
biologically unstable compounds
compounds difficult for optimization
compounds containing any atom different to O, N, C, H, Br, I, Cl, F, or S

• Structurally diverse subset, with the option to favor hit discovery
• Structural analogs available for SAR studies
• All compounds are continually updated
• Compound cherry-picking service is available

What We Deliver

• Delivered within 2 weeks in any customer-preferred format
• Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
• All compounds have a minimum purity of 90% assessed by ¹H NMR and HPLC
• Analytical data is provided

BOC Sciences provides professional, rapid and high-quality services of CNS Targets Activity Library design at competitive prices for global customers. Personalized and customized services of CNS Targets Activity Library design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!