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SKY HIGHInspiration, Imagination, and Innovation -
According to a recent study by the Tufts Center for the Study of Drug Development, the average cost of bringing a new drug on the market is estimated to be $2.6 billion. The soaring cost unfortunately does not translate into an increase in the approval of new chemical entities. The high attrition rate at all stages of drug discovery urges a thorough exploration of chemical space that in principle is infinite.
Computer-aided drug design (CADD) has brought innovations into drug discovery, from hit identification to lead optimization and beyond. For example, the fragment-based virtual screening cascade, based on a unique fragmentation scheme, allows for an efficient navigation of the vast chemical space, leading to the discovery of novel scaffolds on the most pursued kinases and the emerging therapeutic targets of bromodomains. Central to CADD is the powerful software and innovative algorithm.
Software
- Molecular Docking
- Fragmentation
- Scaffold Hopping
- Scoring Function
Approach
- Virtual Screening
- Library Design
- Fragment-Based Drug Design
- Big-Data Guided Optimization
Without an oar, without a sail, The little boat rides rapidly; - Is that a cloud that skirts the sea?
Robert Southey
News Flash
Nov 21 2015
The virtual library of about 8000 fragments, which frequently occur in the nearly 240 000 bioactives accumulated in the ChEMBL library, is online
May 10 2013
Fragment-based virtual screening approach was reported in Harnessing the Power of Kinase Inhibitors on Genetic Engineering & Biotechnology News (GEN)
