Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening.

ABSTRACT: This work introduces a number of algebraic topology approaches, including multi-component persistent homology, multi-level persistent homology, and electrostatic persistence for the representation, characterization, and description of small molecules and biomolecular complexes. In contrast to the conventional persistent homology, multi-component persistent homology retains critical chemical and biological information during the topological simplification of biomolecular geometric complexity. Multi-level persistent homology enables a tailored topological description of inter- and/or intra-molecular interactions of interest. Electrostatic persistence incorporates partial charge information into topological invariants. These topological methods are paired with Wasserstein distance to characte

SUBMITTER: Cang Z 

PROVIDER: S-EPMC5774846 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature