Targeting the self-assembly of virus nucleocapsids is a promising approach for the development of novel anti-virals. This approach has been successfully applied to hepatitis B virus (HBV), leading to development of several classes of capsid assembly modulators (CAMs). These CAMs target the virus by either accelerating nucleocapsid assembly or misdirecting it into non-capsid-like particles. We have previously performed molecular dynamics simulations of early nucleocapsid assembly intermediates, such as tetramers of the core protein Cp149, with or without bound CAMs. We observed distinct conformations of the intermediates depending on whether the bound CAM accelerates or misdirects assembly. Here, we have developed a Support Vector Machine (SVM) based model that can distinguish between apo-tetramer structures and those bound to accelerating or misdirecting CAMs with an accuracy of up to 90%. Our model is based on structural properties of capsid protein tetramers and their inter-dimer orientation. It can be used to better understand structural transitions that govern nucleocapsid assembly as well as to select structures from molecular dynamics simulations for subsequent docking.<br/>

Mechanism of action of HBV capsid assembly modulators can be predicted from a combination of molecular dynamics and machine learning

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.