Abstract
We investigated the correlation between the conformations of a set of published 90 bitopic compounds on their affinity for two subtypes of the human dopamine receptor, D2R and D3R. Using molecular dynamics simulations, we showed that the compounds with large populations of compact conformation in the free solution are weak binders to both subtypes of the receptor. Our study provides a computational approach to quickly filter out low-affinity dopamine receptor ligands before their costly chemical synthesis.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
