MolModa: accessible and secure molecular docking in a web browser.

ABSTRACT: Molecular docking advances early-stage drug discovery by predicting the geometries and affinities of small-molecule compounds bound to drug-target receptors, predictions that researchers can leverage in prioritizing drug candidates for experimental testing. Unfortunately, existing docking tools often suffer from poor usability, data security, and maintainability, limiting broader adoption. Additionally, the complexity of the docking process, which requires users to execute a series of specialized steps, often poses a substantial barrier for non-expert users. Here, we introduce MolModa, a secure, accessible environment where users can perform molecular docking entirely in their web browsers. We provide two case studies that illustrate how MolModa provides valuable biological insights. We fu

SUBMITTER: Kochnev Y 

PROVIDER: S-EPMC11223821 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature