The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

Quantitative structure-activity relationships (QSAR) have been applied for decades in the
development of relationships between physicochemical properties of chemical substances …

The multiple instance problem arises in tasks where the training examples are ambiguous: a
single example object may have many alternative feature vectors (instances) that describe it …

The influence of a xenobiotic compound on an organism is usually summarized by the
expression biological activity. If a controlled, therapeutically relevant, and regulatory action …

Exploitation of protein structures for potential drug leads by molecular docking is critically
dependent on methods for scoring putative protein-ligand interactions. An ideal function for …

Molecular Informatics utilises many ideas and concepts to find relationships between
molecules. The concept of similarity, where molecules may be grouped according to their …

The Surflex flexible molecular docking method has been generalized and extended in two
primary areas related to the search component of docking. First, incorporation of a small …

Progress in medicinal chemistry and in drug design depends on our ability to understand the
interactions of drugs with their biological targets. Classical QSAR studies describe biological …

In his philosophic musings “Meditations” the Emperor Marcus Aurelius asks “This thing, what
is it in itself, in its own constitution? What is its substance and material? And what its causal …

Virtual screening by molecular docking has become established as a method for drug lead
discovery and optimization. All docking algorithms make use of a scoring function in …