Hilbert-Curve Assisted Structure Embedding Method

28 February 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This work introduces a novel chemical space embedding method "Hilbert-Curve Assisted Structure Embedding (HCASE)" with help of pseudo-Hilbert Curves and Scaffold- Keys. The method was designed to produce an embedding that can be intuitively interpreted by medicinal chemists and data analysts. We analyzed the embedding of approved drug molecules (DrugBank) and natural products (CANVASS) into chemical spaces defined by Bemis-Murcko scaffolds extracted from ChEMBL (v24.1) database and from ChEMBL (v23) Natural Products. The implementation of HCASE algorithm and the input and results files of the analyses are available at https://github.com/ncats/hcase .

Keywords

chemical space embedding
clustering
Hilbert-Curve
Scaffold-Keys
HCASE
dimension reduction

Supplementary materials

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GZK hcase ms draft v4 SI
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Supplementary weblinks

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