Machine-Learning in Drug Discovery

Virtual high-throughput screening (vHTS) can be used in drug discovery to replace experimental HTS or to preselect a subset of compounds for screening to reduce costs and time. The two main approaches to vHTS are structure-based or ligand-based screening. Structure-based


SkelGen – A Newly Available Tool for Computational Drug Design

With the rapidly growing body of biostructural information, structure-based drug design has increased in importance and a variety of computational methods have found a place in the drug discovery toolkit. The de novo design program, SkelGen, was developed by De


Targeting Orphan Receptors for Multiple Sclerosis

Scientists at the Scripps Research Institute have reported on compounds that are able to suppress severity and disease progression in animal models of multiple sclerosis. The compounds, exemplified by SR1001, act by selectively suppressing a subset of T-helper cells characterised


Exploiting Bioenergetic Differences to Stop GVHD

Bz-423, a mitochondrial F1F0-ATP synthase inhibitor, that has previously shown promise for the treatment of autoimmune disorders such as lupus, arthritis and psoriasis has now been shown to halt the progression of established graft-versus-host disease (GVHD) in mouse models of


The Right Tool for the Job?

Tool compounds are used to explore the role of a specific protein in a biological context and – it goes without saying – that to obtain meaningful results in a complex situation, the tool compound should have appropriate potency and


Barring Leukocytes May Reduce Multiple Sclerosis Symptoms

Multiple sclerosis (MS), believed to be an immune-mediated disorder, is the most common disabling condition of the central nervous system (CNS) affecting young adults. Infiltration of leukocytes into the brain, helped by upregulation of matrix metalloproteinases (MMPs) which cleave components


Role for c-Abl in Parkinson’s Disease

The majority of Parkinson’s disease (PD) cases have no known cause, but have been associated with increased oxidative stress and mitochondrial dysfunction. Of the small proportion of hereditary cases, a number of defective genes have been identified including LRRK2 (PARK8),


Single Catastrophic Event Can Lead to Cancer

Development of cancer is conventionally viewed as a gradual process, taking years to accumulate multiple point mutations and chromosomal rearrangements, and progressing through increasingly malignant phenotypes. New research by a team at the Wellcome Trust Sanger Institute has shown that,


A Closer Look at the Immune Response to Cancer Cells

Last week it was reported that a daily (low) dose of aspirin can significantly reduce the risk of dying from a variety of cancers, and a study published in PloS Biology now opens a new window on the role of


Cold Receptors Bring Tears to the Eyes

Transient receptor potential (TRP) ion channels mediate a variety of sensations including thermal stimuli. The channels also react to multiple ligands: for example, TRPV1 channels respond to heat as well as to ligands which elicit a hot sensation such as