Developing tools and standards in molecular informatics

Abstract

Let’s put a ‘toe in the water’ of molecular informatics. There are 50 million or so accessible chemical substances, around 6 million available reagents, 7 million published chemical reactions, as well as nearly 16,000 protein X-ray crystal structures and 250,000 readily available small molecule X-ray structures. This is the tip of a large (and growing) information iceberg. One of the biggest challenges (and opportunities) in the chemical sciences today is how best to manage the mountains of data and information associated with compounds and their structures. Unilever and the University of Cambridge have set out to address this problem, in a unique partnership. The Unilever Centre for Molecular Informatics at the University of Cambridge is dedicated to the exciting new discipline of molecular informatics, under the leadership of Robert Glen, formerly Vice President of Collaborative Research at Tripos Inc. (St Louis, Missouri), a leading company in life sciences software. Professor Glen previously set up the Computer-aided Molecular Design group at the Wellcome Foundation; he is the co-inventor of the migraine drug, Zomig (AstraZeneca), and of two other compounds that have entered into Phase 2 clinical trials.