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De Novo Design with Deep Generative Models Based on 3D Similarity Scoring
<p>We have demonstrated the utility of a 3D shape and pharmacophore similarity scoring component in molecular design with a deep generative model trained with reinforcement learning. Using Dopamine receptor type 2 (DRD2) as an example and its antagonist haloperidol <b>1</b> as a starting point in a ligand based design context, we have shown in a retrospective study that a 3D similarity enabled generative model can discover new leads in the absence of any other information. It can be efficientlydoi:10.26434/chemrxiv.14572050 fatcat:64fdaypzxnevbhx4rolhqg53ea