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Nature Communications|January 31, 2026
Developments and challenges in hit progression within fragment-based drug discoveryHarold Grosjean, Philip C BigginJournal of Computer-Aided Molecular Design|April 15, 2022
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-predictionHarold Grosjean, Mehtap Işık, Anthony Aimon, et al.Chemical Science|January 15, 2026
Structure-activity relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixturesHarold Grosjean, Kate K Fieseler, Rubén Sanchez-Garcia, et al.Journal of Chemical Information and Modeling|May 11, 2023
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual ScreeningJack Scantlebury, Lucy Vost, Anna Carbery, et al.Angewandte Chemie (International Ed. in English)|February 11, 2025
Binding-Site Purification of Actives (B-SPA) Enables Efficient Large-Scale Progression of Fragment Hits by Combining Multi-Step Array Synthesis With HT CrystallographyHarold Grosjean, Anthony Aimon, Storm Hassell-Hart, et al.Pageof 1