Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.4c00601
Abstract: We herewith applied a priori a generic hit identification method (POEM) for difficult targets of known three-dimensional structure, relying on the simple knowledge of physicochemical and topological properties of a user-selected cavity. Searching for local… read more here.
Keywords: subpocket similarity; similarity based; identification; based hit ... See more keywords
Abstract A013: Facilitating AI-Based Hit Discovery through the Development of the AIRCHECK Platform
Sign Up to like & getrecommendations! Published in 2025 at "Clinical Cancer Research"
DOI: 10.1158/1557-3265.aimachine-a013
Abstract: Efficient hit discovery is a critical step in drug development, traditionally achieved through high-throughput screening (HTS). Newer methods such as DNA-Encoded Libraries (DEL) and Affinity Selection Mass Spectrometry (ASMS) offer large-scale, cost-effective alternatives. However, they… read more here.
Keywords: chemistry; discovery; hit discovery; platform ... See more keywords