FP-MAP: an extensive library of fingerprint-based molecular activity prediction tools

Epitope prediction based on random peptide library screening: benchmark dataset and prediction tools evaluation.

Epitope prediction based on random peptide library screening has become a focus as a promising method in immunoinformatics research. Some novel software and web-based servers have been proposed in recent years and have succeeded in given test cases. However, since the number of available mimotopes with the relevant structure of template-target complex is limited, a systematic evaluation of thes...

An Automatic Fingerprint Classification Algorithm

Manual fingerprint classification algorithms are very time consuming, and usually not accurate. Fast and accurate fingerprint classification is essential to each AFIS (Automatic Fingerprint Identification System). This paper investigates a fingerprint classification algorithm that reduces the complexity and costs associated with the fingerprint identification procedure. A new structural algorit...

Metabolite identification and molecular fingerprint prediction through machine learning

MOTIVATION Metabolite identification from tandem mass spectra is an important problem in metabolomics, underpinning subsequent metabolic modelling and network analysis. Yet, currently this task requires matching the observed spectrum against a database of reference spectra originating from similar equipment and closely matching operating parameters, a condition that is rarely satisfied in publi...

An extensive enhancer-promoter map generated by genome-scale analysis of enhancer and gene activity patterns

Target-oriented Generic Fingerprint-based Molecular Representation

The screening of chemical libraries is an important step in the drug discovery process. The existing chemical libraries contain up to millions of compounds. As the screening at such scale is expensive, the virtual screening is often utilized. There exist several variants of virtual screening and ligand-based virtual screening is one of them. It utilizes the similarity of screened chemical compo...