Biomedical subjects

J S. Mason

Publications and source records attributed to J S. Mason.

2 recordsLinked to original sources

PubMed2001

The design of combinatorial libraries using properties and 3D pharmacophore fingerprints.

Molecular diversity and similarity methods relevant to drug-receptor interactions are key for the design of combinatorial libraries for lead discovery and optimization. BCUT chemistry-space values for ligands have been used for many diversity-related applications and incorporate receptor-relevant properties such as hydrogen bonding and polarizability. Three-dimensional (3D) multiple-point pharmacophore descriptors (fingerprints) quantify diversity (or similarity) in terms of combinations of three or four functional groups associated with non-covalent ligand-receptor binding. BCUTs and pharmacophore fingerprints have been effectively utilized to design diversity libraries, and also show promise for focused library design.

Journal Article↗

PubMed2000

High-throughput and virtual screening: core lead discovery technologies move towards integration.

In addition to high-throughput screening (HTS), the main lead discovery technology employed by most pharmaceutical companies today is virtual screening (VS). Although the two techniques have somewhat different philosophical origins, they contain many synergies that can potentially enhance the lead discovery process. Here, we describe many of the latest developments in VS technology with particular emphasis on their potential impact on HTS in, for example, focussed screening and data mining. In addition, we highlight key issues that need to be addressed before the potential of such efforts can be fully realized.

Journal Article↗