Biochemical Infometrics

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Biographical details
Collaborative experience


"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, futyl ... 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 my broad range of  experiences available to smaller companies. It closed down in January 2010 when I became Director of Life Sciences at Simulations Plus, Inc., which provides consulting services as well as pharmacokinetic simulation, ADMET modeling and drug design software. Working there has afforded me opportunities to apply my inter- and transdisciplinary perspective to many challenging modeling problems in the DMPK area. My current role as a Senior Research Fellow gives me with the chance to focus on mentoring, getting back to the (virtual) bench, and writing up  more of the research I have contributed to in the near decade since I joined the company."

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.

                  Design Consultants Group

Skill Base

  predictive uncertainty
  predictive ADME/Tox
  QSAR & statistics
  library design

  intellectual property