Shape-Based Generative Modeling for de Novo Drug Design

• DOI: 10.1021/acs.jcim.8b00706
• Publication Date: 2019-02-14T15:35:51Z
• Authors: Miha Skalic; José Jiménez; Davide Sabbadin; Gianni De Fabritiis
• Keywords: Autoencoder; Representation; Chemical space; Generative model; Generative Design; Sequence (biology)

In this work, we propose a machine learning approach to generate novel molecules starting from seed compound, its three-dimensional (3D) shape, and pharmacophoric features. The pipeline draws inspiration generative models used in image analysis represents first example of the de novo design lead-like guided by shape-based A variational autoencoder is perturb 3D representation followed system convolutional recurrent neural networks that sequence SMILES tokens. scaffolds functional groups can cover unexplored regions chemical space still possess properties.