The ability to detect and count certain substructures in graphs is important for solving many
tasks on graph-structured data, especially in the contexts of computational chemistry and …

The success of molecular modeling and computational chemistry efforts are, by definition,
dependent on quality software applications. Open source software development provides …

Background Scientists have long been driven by the desire to describe, organize, classify,
and compare objects using taxonomies and/or ontologies. In contrast to biology, geology …

Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …

Motivation: Most bioactive molecules perform their action by interacting with proteins or other
macromolecules. However, for a significant fraction of them, the primary target remains …

ChemMine Tools is an online service for small molecule data analysis. It provides a web
interface to a set of cheminformatics and data mining tools that are useful for various …

Computational biology in the 21st century: scaling with compressive algorithms Page 1 72
COMMUNICATIONS OF THE ACM | AUGUST 2016 | VOL. 59 | NO. 8 review articles DOI:10.1145/2957324 …

Motivation As we move toward an era of precision medicine, the ability to predict patient-
specific drug responses in cancer based on molecular information such as gene expression …

Polyketides (PKs) and nonribosomal peptides (NRPs) are profoundly important natural
products, forming the foundations of many therapeutic regimes. Decades of research have …

Chemical space modelling has great importance in unveiling and visualising latent
information, which is critical in predictive toxicology related to drug discovery process. While …