Computer-aided Molecular Design
Graham Richards' work on molecular wavefunctions
for diatomic molecules extended to drug molecules as a result of an approach
from James Black of Smith Kline and French. That work culminated in the
discovery of cimetidine (Tagamet) and a Nobel Prize for Sir James. It also
provoked the publication of Quantum Pharmacology by Richards
(Butterworth, 1977) which had a significant impact on the research habits of
the pharmaceutical and agrochemical industries.
As computer power grew it became possible to
deal with larger molecular systems right up to proteins and DNA with full
incorporation of solvent molecules in statistical mechanical simulations. The
advent of colour workstations and computer graphics saw the development of the
new hybrid field of molecular modelling and computational chemistry which was
first given the sobriquet `computer-aided molecular design' in a paper
published from the PCL in 1985.
The
predicted structure of a protein (putidaredoxin) and its docking to the enzyme
cytochrome P-4500
Oxford Molecular
The group of Graham Richards has for many
years been producing computer software which was useful to the pharmaceutical
industry. Generally this was given away or sold for a nominal sum, but it was
inconvenient for its recipient since the programs were not documented and the
group had no means of supporting the software; neither did the graduate student
authors receive any financial benefit even when grants were barely enough to
live on (£2900 per year in 1989).
In 1989 a change of government policy
allowed Universities to own their intellectual property. This provided the spur
for the creation of Oxford Molecular Ltd which has Graham Richards as chairman
and his former student Tony Marchington as managing director. The firm is
one-third owned by Oxford University and one-third by the supporting venture
capitalists. It aims to take academic software, bring it up to commercial
standards, document, market and service it, with royalties being paid to the
student authors. In its first year of trading the company did over £1M of
business, mainly with the pharmaceutical industry, and in the eighteen months
since being founded has grown to a company of eighteen employees. This year it
outgrew its original premises in the University Science Area and moved to the
Magdalen Centre, Oxford Science Park at Standford-on-Thames where it continues
to provide welcome extra computer cpacity as well as a source of funds.
