Maximally Bridging Rings (or, Doing What the Authors Should’ve Done)

Recently I came across a paper from Marth et al that described a method based on network analysis to support retrosynthetic planning, particularly for complex natural products. I’m no synthetic chemist so I can’t comment on the relevance or importance of the targets or the significance of the proposed approach to planning a synthetic route. […]

Surveying the Opinion of Chemists

As part of a project I was wondering about reports of surveys that collected chemists assessments of differnt things. More specifically, I wasn’t looking for crowd-sourcing efforts for data curation (such as the in the Spectral Game) or data collection. Rather, I was interested in reports where somebody asked a group of chemists what they […]

Post-doc (Molecular Informatics) Opening at NCATS

I have a post-doc opening in the Informatics group at NCATS, to work on computational aspects of high throughput combination screening – topics will include predicting drug combination response, visualizing large combination screens (> 5000 combinations) and so on. The NCATS combination screening platform thas tested more than 65,000 compound combinations (in checkerboard style which […]

Applications Invited for CSA Trust Grant for 2015

The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research. In support of its charter, the Trust has created a unique Grant Program and is now inviting the submission of grant applications for 2015. Purpose of the Grants The Grant […]

Thoughts on the DREAM Synergy Prediction Challenge

The DREAM consortium has run a number of predictive modeling challenges and the latest one on predicting small molecule synergies has just been published. The dataset that was provided included baseline gene expression of the cell line (OCI-LY3), expression in presence of compound (2 concentrations, 2 time points), dose response data for 14 compounds and […]