A Conversation on Drug Discovery Biases

September 18, 2014

From the desk of Chris Lipinski, PhD

I’ve been thinking a lot lately about how to optimize for ligand affinity. Of course, this is a central theme of all drug discovery projects. At its core is the question of how physical and chemical relationships guide the interplay between the ligand, the protein target, and the water solvent. Existing measurements and techniques can directly reveal entropic and enthalpic contributions to this process, and ligand efficiency type of calculations can indirectly give similar information. In a somewhat convoluted process, after speaking at a Collaborative Drug Discovery (CDD) meeting in April, I began to think about how structure-based as opposed to high throughput screening (HTS) approaches might bias the compounds we develop, and how we might take advantage of those biases.

I’d like to start a larger conversation amongst drug discovery scientists to address these issues. To this end, I will be leading a live webinar event hosted by CDD, to begin to explore questions about whether the choice of the techniques that guide small molecule discovery efforts result in a systematic bias in the kinds of chemical leads we discover.  We will discuss the benefits of different techniques and metrics, and especially as they relate to the differing goals in chemical biology and drug discovery. My hope is that if the webinar is provocative enough it might elicit listener ideas and help pull together some new insights in the broad drug discovery community. Please join me for what is sure to be a stimulating discussion.

Event details:

Date/Time: Wednesday, October 22, 2014 from 2-3pm ET (11am-12pm PT)

Where:  Online webinar. Click here to register.


The Source of Inspiration: Conversations at CDD’s Community Meeting, like the one captured here with Chris Lipinski (right) and Sherida Johnson (left), sparked the idea for this webinar.


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This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registration, structure activity relationship, chemical inventory, and electronic lab notebook capabilities!

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