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Fig. 10 | Journal of Cheminformatics

Fig. 10

From: MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design

Fig. 10

Analysis of molecules generated during the ‘5-HT2A vs D2’ task via the molscore GUI. a (left) The multi-parameter page of the GUI enabling the identification of top k compounds according to user-specified parameters with the ability to redefine how scores are aggregated. b An example molecule exported to PyMol via the ‘Send2PyMol’ button. c The reference co-crystal ligand Risperidone bound to 5-HT2A

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Journal of Cheminformatics

ISSN: 1758-2946

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