Entropy gain due to water release upon ligand binding. - Mazen Ahmad; Olga V. Kalinina; Thomas Lengauer (J. Cheminformatics, 2014)

A geometric deep learning approach to predict binding conformations of bioactive molecules. - Oscar Méndez-Lucio; Mazen Ahmad; Ehecatl Antonio del Rio-Chanona; Jörg Kurt Wegner (Nat. Mach. Intell., 2021)

ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery. - Albert Bou; Morgan Thomas; Sebastian Dittert; Carles Navarro; Maciej Majewski; Ye Wang 024; Shivam Patel; Gary Tresadern; Mazen Ahmad; Vincent Moens; Woody Sherman; Simone Sciabola; et al. (J. Chem. Inf. Model., 2024)

PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models. - Morgan Thomas; Mazen Ahmad; Gary Tresadern; Gianni De Fabritiis (J. Cheminformatics, 2024)