Background Combination therapy can offer greater efficacy on medical treatments. However,
the discovery of synergistic drug combinations is challenging. We propose a novel …

In the presence of structural data, one sometimes need to compare 3D ligands. We design
an overlay-free method to rank order 3D molecules in the pharmacophore feature space …

In Quantitative Structure–Activity Relationship (QSAR) modeling, one must come up with an
activity model but also with an applicability domain for that model. Some existing methods to …

Background In ligand-based virtual screening experiments, a known active ligand is used in
similarity searches to find putative active compounds for the same protein target. When there …

Background Measures of similarity for chemical molecules have been developed since the
dawn of chemoinformatics. Molecular similarity has been measured by a variety of methods …

Motivation: Clustering is commonly used to identify the best decoy among many generated
in protein structure prediction when using energy alone is insufficient. Calculation of the …

In ligand-based virtual screening, high-throughput screening (HTS) data sets can be
exploited to train classification models. Such models can be used to prioritize yet untested …

Current genomic analyses often require the managing and comparison of big data using
desktop bioinformatic software that was not developed regarding multicore distribution. The …

In the presence of structural data, one sometimes need to compare 3D ligands. We design
an overlay-free method to rank-order 3D molecules in the pharmacophore feature space …

Current genomic analyses often require the managing and comparison of big data using
desktop bioinformatic software that was not developed regarding multicore distribution. The …