Biochemical Infometrics


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Background
•  Biographical details
•  Collaborative experience
•  Presentations
•  Publications
•  Patents


Purpose

"Molecular design is complicated and hard, and it is getting harder and more complicated every day.  For one thing, it is inherently multi-objective, with improvement in one attribute - e.g., potency - often coming at the expense of another - e.g., bioavailability.  Moreover, attributes such as half-life exhibit optima as well as trends, requiring a careful balancing act between being too long and too short.

Given that complexity, it makes sense to bring as many disciplines to bear on the problem as possible; cranking blindly through black box models or a synthetic strategy of methyl, ethyl, butyl, futile ... will not get the job done.  That is why drug discovery and development has evolved into a team activity, with people from many disciplines working together. 

Biochemical Infometrics - the company - was founded with the aim of making a broad range of  experience available to smaller companies.  The company  closed down in January 2010 when I became Director of Life Sciences at Simulations Plus, Inc. SLP provides consulting services as well as pharmaco-kinetic simulation, ADMET modeling and drug design software, which afforded me opportunities to share my inter- and transdisciplinary perspective with client companies of many sizes. My new role provided me with invaluable experience in the PK arena, which I have been interested in for many years.

The company has grown substantially since I joined. In 2014 Life Sciences split into two departments and I became Director of Cheminformatics."


Hedge Your Bets to Come Out Ahead

If you watch the people who make a living at racetracks, you will see that they do not pick winners.  Instead, they typically bet on several horses to Win, Place or Show.  In many ways, drug development is a similar game, in that you are operating with limited and imperfect information and chance plays a big part in how your corporate gambles turn out. 

Intelligent molecular design can add value - a lot of value - by helping you spread your risk rationally across leads and candidates.  Most people already appreciate the importance of cultivating structural diversity when picking compounds for follow-up acquisition or synthesis, but there is as much or more to be gained by diversifying across likely ADMET and PK risks.  Being able to make relevant and reliable predictions of the corresponding  properties within the realm of well-explored chemistry is critical.  Such predictions are still something of an art when one ventures into new areas, but that is where the value added is. 

Simulations Plus is first and foremost about simulating pharmacokinetics and physiology. This empirical orientation leads the company to value QSAR models as a way to estimate parameters that are not readily measured, and leads to an emphasis on good science, robust methodology, careful curation and attention to detail; Bob feels right at home.



© 2009 Biochemical Infometrics; all rights reserved.

Drug
                  Design Consultants Group

Skill Base

•  QSAR & statistics
•  pharmacophores
•  molecular diversity
•  library design
•  biochemistry
•  synthesis
•  biometrics
•  cheminformatics
•  predictive ADME/Tox
•  intellectual property
•  SPL programming